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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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/vhl_zz5-225969f1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz5-225969f1/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUCCCUUGUGGAUUUCCAGCUCUCACCGCGUAAAUGCGAUGUAAUUGGUAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............(((((((((((.....)))...))......((.((((....)))).))))))))...((((.((....)).))))_ nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 18, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 15, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 14, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 13, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 4000000 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: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_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: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_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: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_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: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -346.229031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229031 (E_RNA) where: Base-Base interactions energy: -3.463 where: short stacking energy: -3.463 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_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: -453.411173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.411173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411173 (E_RNA) where: Base-Base interactions energy: -203.969 where: short stacking energy: -202.330 Base-Backbone interact. energy: -0.168 local terms energy: -249.274416 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -455.531014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.531014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.531014 (E_RNA) where: Base-Base interactions energy: -212.670 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.105 local terms energy: -242.756235 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -397.628655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.628655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.628655 (E_RNA) where: Base-Base interactions energy: -171.368 where: short stacking energy: -137.784 Base-Backbone interact. energy: 1.145 local terms energy: -227.405208 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_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: -382.530305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.530305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.530305 (E_RNA) where: Base-Base interactions energy: -150.000 where: short stacking energy: -145.129 Base-Backbone interact. energy: -2.124 local terms energy: -230.405612 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -386.781043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.781043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.581043 (E_RNA) where: Base-Base interactions energy: -179.117 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.851 local terms energy: -199.613368 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: -7.200 (S_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: -350.878074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.878074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.878074 (E_RNA) where: Base-Base interactions energy: -27.794 where: short stacking energy: -27.794 Base-Backbone interact. energy: -0.000 local terms energy: -323.083675 where: bonds (distance) C4'-P energy: -76.508 bonds (distance) P-C4' energy: -71.467 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -71.327 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -346.449242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.449242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.449242 (E_RNA) where: Base-Base interactions energy: -8.364 where: short stacking energy: -8.364 Base-Backbone interact. energy: -0.000 local terms energy: -338.085663 where: bonds (distance) C4'-P energy: -83.065 bonds (distance) P-C4' energy: -79.085 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -73.412 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_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: -353.925764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.925764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.925764 (E_RNA) where: Base-Base interactions energy: -29.250 where: short stacking energy: -29.250 Base-Backbone interact. energy: -0.000 local terms energy: -324.675542 where: bonds (distance) C4'-P energy: -75.009 bonds (distance) P-C4' energy: -74.664 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -71.341 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.000 (S_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: -356.115172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.115172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.115172 (E_RNA) where: Base-Base interactions energy: -50.227 where: short stacking energy: -50.227 Base-Backbone interact. energy: -0.000 local terms energy: -305.888029 where: bonds (distance) C4'-P energy: -67.243 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -351.573813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.573813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.573813 (E_RNA) where: Base-Base interactions energy: -20.043 where: short stacking energy: -20.043 Base-Backbone interact. energy: -0.000 local terms energy: -331.530848 where: bonds (distance) C4'-P energy: -80.908 bonds (distance) P-C4' energy: -77.326 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -72.409 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.000 (S_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: -505.820254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.820254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.220254 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -181.695 Base-Backbone interact. energy: 0.276 local terms energy: -249.374672 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: -3.600 (S_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: -521.782172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.782172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.782172 (E_RNA) where: Base-Base interactions energy: -291.591 where: short stacking energy: -185.124 Base-Backbone interact. energy: -1.671 local terms energy: -228.519346 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -555.012181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.012181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.412181 (E_RNA) where: Base-Base interactions energy: -327.168 where: short stacking energy: -176.027 Base-Backbone interact. energy: -1.312 local terms energy: -222.932060 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: -3.600 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -507.798977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.798977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.398977 (E_RNA) where: Base-Base interactions energy: -263.453 where: short stacking energy: -149.236 Base-Backbone interact. energy: 0.424 local terms energy: -239.370671 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: -5.400 (S_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: 3 Temperature: 1.100000 Total energy: -364.308663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.308663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.308663 (E_RNA) where: Base-Base interactions energy: -166.048 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.673 local terms energy: -197.587483 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -401.598759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.998759 (E_RNA) where: Base-Base interactions energy: -188.571 where: short stacking energy: -116.868 Base-Backbone interact. energy: -1.139 local terms energy: -190.289300 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: -21.600 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -336.963143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.963143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.763143 (E_RNA) where: Base-Base interactions energy: -138.673 where: short stacking energy: -93.527 Base-Backbone interact. energy: 0.038 local terms energy: -191.128447 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: -7.200 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -441.562555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.562555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.962555 (E_RNA) where: Base-Base interactions energy: -210.347 where: short stacking energy: -107.246 Base-Backbone interact. energy: 1.004 local terms energy: -183.619440 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -453.324563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.324563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.324563 (E_RNA) where: Base-Base interactions energy: -224.173 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.630 local terms energy: -165.521350 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -317.579784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.579784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.579784 (E_RNA) where: Base-Base interactions energy: -138.203 where: short stacking energy: -69.862 Base-Backbone interact. energy: 0.074 local terms energy: -152.450652 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: -27.000 (S_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: -581.990465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990465 (E_RNA) where: Base-Base interactions energy: -316.047 where: short stacking energy: -209.514 Base-Backbone interact. energy: -1.551 local terms energy: -264.391966 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -554.432081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.032081 (E_RNA) where: Base-Base interactions energy: -296.896 where: short stacking energy: -186.613 Base-Backbone interact. energy: -0.509 local terms energy: -251.627141 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -628.450366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.450366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.650366 (E_RNA) where: Base-Base interactions energy: -390.412 where: short stacking energy: -208.105 Base-Backbone interact. energy: -0.476 local terms energy: -235.762087 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -504.135509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.135509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.335509 (E_RNA) where: Base-Base interactions energy: -272.421 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.731 local terms energy: -220.183607 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: -10.800 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -486.901773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.901773 (E_RNA) where: Base-Base interactions energy: -230.946 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.610 local terms energy: -219.345789 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -512.259052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.259052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.259052 (E_RNA) where: Base-Base interactions energy: -281.328 where: short stacking energy: -125.102 Base-Backbone interact. energy: -0.752 local terms energy: -185.178780 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: -45.000 (S_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: 4 Temperature: 1.200000 Total energy: -498.504655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.504655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.104655 (E_RNA) where: Base-Base interactions energy: -265.831 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.342 local terms energy: -163.931115 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -368.212622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.212622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.212622 (E_RNA) where: Base-Base interactions energy: -173.786 where: short stacking energy: -93.366 Base-Backbone interact. energy: -0.456 local terms energy: -148.971392 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -501.284775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.284775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.684775 (E_RNA) where: Base-Base interactions energy: -247.483 where: short stacking energy: -108.523 Base-Backbone interact. energy: -1.794 local terms energy: -176.408439 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: -75.600 (S_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: -357.624221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.624221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.424221 (E_RNA) where: Base-Base interactions energy: -165.299 where: short stacking energy: -88.807 Base-Backbone interact. energy: -0.529 local terms energy: -148.595642 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: -43.200 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -607.417557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.417557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.817557 (E_RNA) where: Base-Base interactions energy: -354.406 where: short stacking energy: -209.764 Base-Backbone interact. energy: 1.003 local terms energy: -250.414646 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: -3.600 (S_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: -628.567309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.567309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.967309 (E_RNA) where: Base-Base interactions energy: -375.731 where: short stacking energy: -207.482 Base-Backbone interact. energy: 0.112 local terms energy: -249.348358 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: -3.600 (S_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: -521.053558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.653558 (E_RNA) where: Base-Base interactions energy: -279.704 where: short stacking energy: -181.771 Base-Backbone interact. energy: 0.348 local terms energy: -236.297759 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -566.926379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.926379 (E_RNA) where: Base-Base interactions energy: -346.343 where: short stacking energy: -177.006 Base-Backbone interact. energy: -1.103 local terms energy: -210.480394 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -34.060 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: 5 Temperature: 1.100000 Total energy: -510.660281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.660281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.860281 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.284 local terms energy: -212.574559 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -559.946462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.946462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.946462 (E_RNA) where: Base-Base interactions energy: -304.734 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.484 local terms energy: -209.728338 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: -45.000 (S_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: 5 Temperature: 1.200000 Total energy: -557.613725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.013725 (E_RNA) where: Base-Base interactions energy: -279.734 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.488 local terms energy: -201.791817 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -611.731406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.731406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.131406 (E_RNA) where: Base-Base interactions energy: -309.781 where: short stacking energy: -126.170 Base-Backbone interact. energy: 2.648 local terms energy: -201.998747 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -417.964921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.964921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.164921 (E_RNA) where: Base-Base interactions energy: -193.139 where: short stacking energy: -96.788 Base-Backbone interact. energy: -2.200 local terms energy: -166.825471 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: -55.800 (S_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: -412.871473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.271473 (E_RNA) where: Base-Base interactions energy: -200.956 where: short stacking energy: -74.958 Base-Backbone interact. energy: 2.165 local terms energy: -165.479857 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: 2.275 Dist. restrs. and SS energy: -48.600 (S_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: 6 Temperature: 0.900000 Total energy: -683.249386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.249386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.649386 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -197.622 Base-Backbone interact. energy: -1.455 local terms energy: -255.980183 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: -3.600 (S_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: 6 Temperature: 0.950000 Total energy: -626.478652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.478652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.278652 (E_RNA) where: Base-Base interactions energy: -364.499 where: short stacking energy: -182.255 Base-Backbone interact. energy: -3.138 local terms energy: -251.641408 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -637.204831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.204831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.204831 (E_RNA) where: Base-Base interactions energy: -375.950 where: short stacking energy: -201.317 Base-Backbone interact. energy: -3.293 local terms energy: -248.961725 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -51.704 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -513.539924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.539924 (E_RNA) where: Base-Base interactions energy: -264.688 where: short stacking energy: -177.120 Base-Backbone interact. energy: 0.625 local terms energy: -249.476360 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: -0.000 (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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -601.878009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.878009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078009 (E_RNA) where: Base-Base interactions energy: -336.023 where: short stacking energy: -159.073 Base-Backbone interact. energy: -2.244 local terms energy: -216.811126 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: -46.800 (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: 6 Temperature: 1.150000 Total energy: -523.236563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.236563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.836563 (E_RNA) where: Base-Base interactions energy: -254.676 where: short stacking energy: -129.416 Base-Backbone interact. energy: -1.182 local terms energy: -198.978678 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: -68.400 (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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -634.516516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.516516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516516 (E_RNA) where: Base-Base interactions energy: -324.865 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.904 local terms energy: -209.747226 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: -99.000 (S_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: -535.759659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.759659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.959659 (E_RNA) where: Base-Base interactions energy: -274.820 where: short stacking energy: -125.924 Base-Backbone interact. energy: -2.387 local terms energy: -193.752179 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -598.487115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.487115 (E_RNA) where: Base-Base interactions energy: -306.043 where: short stacking energy: -121.983 Base-Backbone interact. energy: -2.196 local terms energy: -173.248296 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -419.818492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.818492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.818492 (E_RNA) where: Base-Base interactions energy: -206.724 where: short stacking energy: -97.802 Base-Backbone interact. energy: 0.169 local terms energy: -159.263534 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: -54.000 (S_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: 7 Temperature: 0.900000 Total energy: -684.897174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.897174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.897174 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -200.881 Base-Backbone interact. energy: -1.554 local terms energy: -275.495341 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: -0.000 (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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -663.836097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.836097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.036097 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -199.650 Base-Backbone interact. energy: -2.912 local terms energy: -257.427633 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -62.155 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -597.733652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.733652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333652 (E_RNA) where: Base-Base interactions energy: -322.994 where: short stacking energy: -182.614 Base-Backbone interact. energy: -1.360 local terms energy: -258.978824 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -68.314 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -55.855 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: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -703.796922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.796922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.596922 (E_RNA) where: Base-Base interactions energy: -396.270 where: short stacking energy: -177.088 Base-Backbone interact. energy: -0.750 local terms energy: -236.576032 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: -70.200 (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: 7 Temperature: 1.100000 Total energy: -456.322923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.322923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.322923 (E_RNA) where: Base-Base interactions energy: -240.181 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.024 local terms energy: -216.117135 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -535.685190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.685190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.285190 (E_RNA) where: Base-Base interactions energy: -262.942 where: short stacking energy: -102.534 Base-Backbone interact. energy: -0.903 local terms energy: -203.439999 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: -68.400 (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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -632.830063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.830063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.230063 (E_RNA) where: Base-Base interactions energy: -333.017 where: short stacking energy: -159.742 Base-Backbone interact. energy: 1.776 local terms energy: -207.988096 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -632.787613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.787613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.187613 (E_RNA) where: Base-Base interactions energy: -354.861 where: short stacking energy: -135.003 Base-Backbone interact. energy: -1.879 local terms energy: -173.447536 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: -102.600 (S_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: 7 Temperature: 1.300000 Total energy: -567.685138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.685138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.885138 (E_RNA) where: Base-Base interactions energy: -290.547 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.405 local terms energy: -166.933191 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -591.623131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.623131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.823131 (E_RNA) where: Base-Base interactions energy: -292.504 where: short stacking energy: -136.831 Base-Backbone interact. energy: 0.055 local terms energy: -207.374720 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -698.572466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.572466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.372466 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -224.341 Base-Backbone interact. energy: -0.402 local terms energy: -258.363515 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: -7.200 (S_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: 8 Temperature: 0.950000 Total energy: -665.685939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.685939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.685939 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -209.479 Base-Backbone interact. energy: 1.096 local terms energy: -251.178532 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -805.797159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.797159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.597159 (E_RNA) where: Base-Base interactions energy: -473.480 where: short stacking energy: -212.110 Base-Backbone interact. energy: -5.753 local terms energy: -247.364330 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: -79.200 (S_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: 8 Temperature: 1.050000 Total energy: -602.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412241 (E_RNA) where: Base-Base interactions energy: -345.111 where: short stacking energy: -186.263 Base-Backbone interact. energy: 1.121 local terms energy: -233.421660 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: -25.200 (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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -568.928455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.928455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.328455 (E_RNA) where: Base-Base interactions energy: -294.673 where: short stacking energy: -127.894 Base-Backbone interact. energy: -1.921 local terms energy: -196.733994 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: -75.600 (S_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: 8 Temperature: 1.150000 Total energy: -412.514595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.514595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.914595 (E_RNA) where: Base-Base interactions energy: -198.860 where: short stacking energy: -129.801 Base-Backbone interact. energy: 0.569 local terms energy: -210.623684 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: -3.600 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -693.262875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.262875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662875 (E_RNA) where: Base-Base interactions energy: -374.789 where: short stacking energy: -173.933 Base-Backbone interact. energy: 0.147 local terms energy: -207.020523 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -608.179286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.179286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.379286 (E_RNA) where: Base-Base interactions energy: -311.187 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.485 local terms energy: -195.708016 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -594.231981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.831981 (E_RNA) where: Base-Base interactions energy: -303.656 where: short stacking energy: -127.901 Base-Backbone interact. energy: 1.885 local terms energy: -170.060753 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -578.775748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.775748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.975748 (E_RNA) where: Base-Base interactions energy: -300.401 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.878 local terms energy: -185.696856 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -731.014353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.014353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.814353 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -227.270 Base-Backbone interact. energy: -0.346 local terms energy: -275.804594 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -841.938353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.938353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.538353 (E_RNA) where: Base-Base interactions energy: -492.945 where: short stacking energy: -212.593 Base-Backbone interact. energy: 0.636 local terms energy: -263.229157 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -660.920255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.920255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.320255 (E_RNA) where: Base-Base interactions energy: -387.241 where: short stacking energy: -199.045 Base-Backbone interact. energy: -1.313 local terms energy: -268.765655 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: -3.600 (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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -637.158105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.158105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.958105 (E_RNA) where: Base-Base interactions energy: -345.407 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.796 local terms energy: -211.754559 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: -79.200 (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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -587.606865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.606865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406865 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -153.850 Base-Backbone interact. energy: -2.013 local terms energy: -218.747169 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: -43.200 (S_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: 9 Temperature: 1.150000 Total energy: -808.756608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.756608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.356608 (E_RNA) where: Base-Base interactions energy: -449.195 where: short stacking energy: -180.314 Base-Backbone interact. energy: -0.368 local terms energy: -236.793292 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -396.177437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.177437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577437 (E_RNA) where: Base-Base interactions energy: -185.821 where: short stacking energy: -109.208 Base-Backbone interact. energy: -0.846 local terms energy: -196.911128 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -690.386927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.386927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.786927 (E_RNA) where: Base-Base interactions energy: -365.101 where: short stacking energy: -140.469 Base-Backbone interact. energy: 3.268 local terms energy: -207.954078 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: -120.600 (S_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: 9 Temperature: 1.300000 Total energy: -711.735784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.735784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735784 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -174.362 Base-Backbone interact. energy: 0.392 local terms energy: -198.792031 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -596.776470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.176470 (E_RNA) where: Base-Base interactions energy: -289.412 where: short stacking energy: -126.800 Base-Backbone interact. energy: -0.643 local terms energy: -204.121920 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -853.628110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.628110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.028110 (E_RNA) where: Base-Base interactions energy: -499.610 where: short stacking energy: -228.144 Base-Backbone interact. energy: 0.033 local terms energy: -269.451487 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -714.955148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.955148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.555148 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -224.688 Base-Backbone interact. energy: -0.449 local terms energy: -267.789139 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -60.090 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -636.035014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.435014 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -189.432 Base-Backbone interact. energy: 1.509 local terms energy: -253.332984 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: -3.600 (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: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -650.061839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.061839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.461839 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -156.198 Base-Backbone interact. energy: 0.018 local terms energy: -190.841556 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: -84.600 (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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -835.476373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.476373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.676373 (E_RNA) where: Base-Base interactions energy: -473.646 where: short stacking energy: -203.553 Base-Backbone interact. energy: -0.700 local terms energy: -242.330440 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -592.649063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.649063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.049063 (E_RNA) where: Base-Base interactions energy: -347.171 where: short stacking energy: -140.742 Base-Backbone interact. energy: 3.936 local terms energy: -182.814359 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: -66.600 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -711.635512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.635512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635512 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -173.976 Base-Backbone interact. energy: -1.335 local terms energy: -192.740400 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: -126.000 (S_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: 10 Temperature: 1.250000 Total energy: -377.790154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.790154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.190154 (E_RNA) where: Base-Base interactions energy: -161.060 where: short stacking energy: -90.061 Base-Backbone interact. energy: -0.170 local terms energy: -185.960800 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: -30.600 (S_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: -721.102968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.102968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.102968 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.373 local terms energy: -202.852036 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -609.658347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.658347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.658347 (E_RNA) where: Base-Base interactions energy: -318.644 where: short stacking energy: -127.178 Base-Backbone interact. energy: 1.282 local terms energy: -184.295860 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -913.566483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.566483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.366483 (E_RNA) where: Base-Base interactions energy: -542.935 where: short stacking energy: -239.285 Base-Backbone interact. energy: -2.140 local terms energy: -271.291530 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -720.418751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.418751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.818751 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -224.734 Base-Backbone interact. energy: 2.890 local terms energy: -250.846720 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: -12.600 (S_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: 11 Temperature: 1.000000 Total energy: -671.512905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.512905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.912905 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -196.571 Base-Backbone interact. energy: -1.899 local terms energy: -258.245304 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: -12.600 (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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -862.943001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.943001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.543001 (E_RNA) where: Base-Base interactions energy: -478.531 where: short stacking energy: -198.140 Base-Backbone interact. energy: 2.313 local terms energy: -264.324244 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: -122.400 (S_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: 11 Temperature: 1.100000 Total energy: -656.363818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.363818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763818 (E_RNA) where: Base-Base interactions energy: -351.207 where: short stacking energy: -154.524 Base-Backbone interact. energy: -1.072 local terms energy: -219.484789 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -61.643 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: -84.600 (S_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: 11 Temperature: 1.150000 Total energy: -820.192185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.192185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.592185 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.673 local terms energy: -223.710704 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -593.773938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.773938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.373938 (E_RNA) where: Base-Base interactions energy: -321.731 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.175 local terms energy: -203.467725 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -781.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.750036 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -182.560 Base-Backbone interact. energy: -0.921 local terms energy: -209.000420 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: -144.000 (S_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: 11 Temperature: 1.300000 Total energy: -475.628135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.628135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.628135 (E_RNA) where: Base-Base interactions energy: -242.561 where: short stacking energy: -129.014 Base-Backbone interact. energy: -1.258 local terms energy: -168.808679 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -639.985832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.985832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.785832 (E_RNA) where: Base-Base interactions energy: -322.481 where: short stacking energy: -136.451 Base-Backbone interact. energy: 0.820 local terms energy: -212.125054 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: -106.200 (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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -927.336124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.336124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.336124 (E_RNA) where: Base-Base interactions energy: -568.276 where: short stacking energy: -250.605 Base-Backbone interact. energy: -0.122 local terms energy: -259.938130 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -687.649711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.649711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.049711 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -208.776 Base-Backbone interact. energy: -0.719 local terms energy: -255.671156 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: -12.600 (S_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: 12 Temperature: 1.000000 Total energy: -874.427183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.427183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.827183 (E_RNA) where: Base-Base interactions energy: -482.384 where: short stacking energy: -222.034 Base-Backbone interact. energy: 0.573 local terms energy: -272.016192 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -657.952530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.952530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.752530 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -201.720 Base-Backbone interact. energy: 0.240 local terms energy: -216.103304 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -861.459953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.459953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.459953 (E_RNA) where: Base-Base interactions energy: -467.229 where: short stacking energy: -184.677 Base-Backbone interact. energy: -1.640 local terms energy: -230.591141 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -656.205427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.205427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805427 (E_RNA) where: Base-Base interactions energy: -371.514 where: short stacking energy: -137.640 Base-Backbone interact. energy: 1.021 local terms energy: -181.311677 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -870.347391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.347391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.747391 (E_RNA) where: Base-Base interactions energy: -476.776 where: short stacking energy: -200.586 Base-Backbone interact. energy: -1.277 local terms energy: -226.694479 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -633.602733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.602733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.402733 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -143.217 Base-Backbone interact. energy: 3.550 local terms energy: -175.529830 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -660.702582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.702582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502582 (E_RNA) where: Base-Base interactions energy: -347.672 where: short stacking energy: -137.657 Base-Backbone interact. energy: 1.052 local terms energy: -207.882870 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -530.875845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.875845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.275845 (E_RNA) where: Base-Base interactions energy: -265.839 where: short stacking energy: -123.662 Base-Backbone interact. energy: -2.210 local terms energy: -178.226089 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -927.705515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.705515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.105515 (E_RNA) where: Base-Base interactions energy: -552.953 where: short stacking energy: -224.550 Base-Backbone interact. energy: -1.358 local terms energy: -270.794213 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -68.564 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -898.740110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.740110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.140110 (E_RNA) where: Base-Base interactions energy: -494.852 where: short stacking energy: -248.413 Base-Backbone interact. energy: 1.876 local terms energy: -285.164069 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -668.763845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.763845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.363845 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -197.556 Base-Backbone interact. energy: -0.845 local terms energy: -269.248435 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -54.255 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -883.808387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.808387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.408387 (E_RNA) where: Base-Base interactions energy: -499.667 where: short stacking energy: -204.091 Base-Backbone interact. energy: -0.858 local terms energy: -233.883344 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: -149.400 (S_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: 13 Temperature: 1.100000 Total energy: -635.647724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.647724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.847724 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -182.688 Base-Backbone interact. energy: 1.832 local terms energy: -243.931115 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: -10.800 (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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -891.611512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.611512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.011512 (E_RNA) where: Base-Base interactions energy: -496.481 where: short stacking energy: -190.725 Base-Backbone interact. energy: -0.963 local terms energy: -237.566662 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -659.040261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.040261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.440261 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -152.459 Base-Backbone interact. energy: 1.981 local terms energy: -184.674633 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -703.877967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.877967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877967 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -181.764 Base-Backbone interact. energy: 0.021 local terms energy: -206.236710 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: -108.000 (S_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: 13 Temperature: 1.300000 Total energy: -571.980988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.580988 (E_RNA) where: Base-Base interactions energy: -302.710 where: short stacking energy: -121.040 Base-Backbone interact. energy: 0.208 local terms energy: -147.079155 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -557.649396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049396 (E_RNA) where: Base-Base interactions energy: -272.357 where: short stacking energy: -119.046 Base-Backbone interact. energy: 1.421 local terms energy: -202.112958 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -936.531525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.531525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.131525 (E_RNA) where: Base-Base interactions energy: -537.238 where: short stacking energy: -242.549 Base-Backbone interact. energy: 0.663 local terms energy: -277.555900 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -892.107247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.107247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.307247 (E_RNA) where: Base-Base interactions energy: -522.091 where: short stacking energy: -243.285 Base-Backbone interact. energy: -1.021 local terms energy: -268.195505 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -911.133209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.133209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.733209 (E_RNA) where: Base-Base interactions energy: -502.195 where: short stacking energy: -223.744 Base-Backbone interact. energy: -0.830 local terms energy: -258.708258 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -654.996968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.996968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.396968 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -194.177 Base-Backbone interact. energy: -2.448 local terms energy: -254.842637 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: -12.600 (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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -898.254232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.254232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.454232 (E_RNA) where: Base-Base interactions energy: -489.588 where: short stacking energy: -195.407 Base-Backbone interact. energy: -1.236 local terms energy: -243.629541 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -553.590499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.990499 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -133.913 Base-Backbone interact. energy: 3.785 local terms energy: -206.274205 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: -12.600 (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: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -715.152573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.152573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.552573 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -174.017 Base-Backbone interact. energy: -2.025 local terms energy: -218.863912 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -611.425872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.425872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.025872 (E_RNA) where: Base-Base interactions energy: -342.875 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.237 local terms energy: -172.913698 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -586.506278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.306278 (E_RNA) where: Base-Base interactions energy: -288.307 where: short stacking energy: -124.796 Base-Backbone interact. energy: -0.862 local terms energy: -209.137461 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -591.172099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.972099 (E_RNA) where: Base-Base interactions energy: -288.395 where: short stacking energy: -97.689 Base-Backbone interact. energy: 0.584 local terms energy: -179.161244 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: -124.200 (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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -947.980893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.980893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.380893 (E_RNA) where: Base-Base interactions energy: -543.774 where: short stacking energy: -250.773 Base-Backbone interact. energy: -1.490 local terms energy: -282.117030 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -947.996520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.996520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.796520 (E_RNA) where: Base-Base interactions energy: -536.724 where: short stacking energy: -222.728 Base-Backbone interact. energy: -1.290 local terms energy: -249.782630 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -58.118 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -895.764713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.764713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.964713 (E_RNA) where: Base-Base interactions energy: -520.357 where: short stacking energy: -239.638 Base-Backbone interact. energy: -1.257 local terms energy: -273.350316 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: -100.800 (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: 15 Temperature: 1.050000 Total energy: -943.641576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.641576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.041576 (E_RNA) where: Base-Base interactions energy: -545.379 where: short stacking energy: -229.113 Base-Backbone interact. energy: 0.338 local terms energy: -233.000951 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -607.774392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.774392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574392 (E_RNA) where: Base-Base interactions energy: -351.966 where: short stacking energy: -165.663 Base-Backbone interact. energy: -1.610 local terms energy: -228.998886 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: -25.200 (S_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: 15 Temperature: 1.150000 Total energy: -718.884546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.884546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.884546 (E_RNA) where: Base-Base interactions energy: -390.232 where: short stacking energy: -177.428 Base-Backbone interact. energy: -1.144 local terms energy: -219.507986 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: -108.000 (S_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: 15 Temperature: 1.200000 Total energy: -465.076621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.076621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.076621 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -132.267 Base-Backbone interact. energy: -0.419 local terms energy: -188.980536 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -25.646 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -657.419446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.419446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.019446 (E_RNA) where: Base-Base interactions energy: -352.330 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.893 local terms energy: -199.796521 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -614.609951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.609951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209951 (E_RNA) where: Base-Base interactions energy: -344.623 where: short stacking energy: -168.662 Base-Backbone interact. energy: 1.099 local terms energy: -175.685792 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -653.985575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.985575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.385575 (E_RNA) where: Base-Base interactions energy: -325.350 where: short stacking energy: -126.619 Base-Backbone interact. energy: 0.471 local terms energy: -190.507271 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1003.015353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.015353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.215353 (E_RNA) where: Base-Base interactions energy: -584.054 where: short stacking energy: -242.735 Base-Backbone interact. energy: 2.680 local terms energy: -257.841699 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -940.784475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.784475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.184475 (E_RNA) where: Base-Base interactions energy: -536.214 where: short stacking energy: -227.967 Base-Backbone interact. energy: -0.793 local terms energy: -283.177588 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: -120.600 (S_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: 16 Temperature: 1.000000 Total energy: -976.119266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.119266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.119266 (E_RNA) where: Base-Base interactions energy: -538.254 where: short stacking energy: -227.594 Base-Backbone interact. energy: -2.307 local terms energy: -273.558555 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -829.602848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.602848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.002848 (E_RNA) where: Base-Base interactions energy: -495.041 where: short stacking energy: -216.992 Base-Backbone interact. energy: -1.922 local terms energy: -230.039226 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: -102.600 (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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -758.912629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.912629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.912629 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -195.705 Base-Backbone interact. energy: 2.969 local terms energy: -246.379465 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -554.417952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.417952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817952 (E_RNA) where: Base-Base interactions energy: -301.863 where: short stacking energy: -149.957 Base-Backbone interact. energy: -2.888 local terms energy: -210.066890 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: -39.600 (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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -741.386809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.386809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.386809 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -190.545 Base-Backbone interact. energy: 3.001 local terms energy: -217.360021 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: -117.000 (S_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: 16 Temperature: 1.250000 Total energy: -463.627622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.627622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.627622 (E_RNA) where: Base-Base interactions energy: -255.568 where: short stacking energy: -121.262 Base-Backbone interact. energy: -1.325 local terms energy: -170.734650 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: -36.000 (S_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: 16 Temperature: 1.300000 Total energy: -721.551807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.551807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951807 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -154.558 Base-Backbone interact. energy: 1.669 local terms energy: -194.213210 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: -147.600 (S_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: 16 Temperature: 1.350000 Total energy: -666.384210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.384210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.984210 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.674 local terms energy: -172.181441 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1022.305502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.305502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.705502 (E_RNA) where: Base-Base interactions energy: -598.824 where: short stacking energy: -243.656 Base-Backbone interact. energy: 3.438 local terms energy: -261.319872 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1004.385713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.385713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.385713 (E_RNA) where: Base-Base interactions energy: -576.209 where: short stacking energy: -250.553 Base-Backbone interact. energy: -1.501 local terms energy: -264.674850 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -912.345842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.345842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.545842 (E_RNA) where: Base-Base interactions energy: -534.506 where: short stacking energy: -237.678 Base-Backbone interact. energy: -0.548 local terms energy: -258.491287 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -806.571201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.571201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.371201 (E_RNA) where: Base-Base interactions energy: -459.909 where: short stacking energy: -207.133 Base-Backbone interact. energy: -0.199 local terms energy: -249.264019 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -63.642 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: -97.200 (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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -756.766214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.766214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.366214 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -172.116 Base-Backbone interact. energy: 1.029 local terms energy: -231.560444 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: -104.400 (S_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: 17 Temperature: 1.150000 Total energy: -766.063968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.063968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.863968 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -184.303 Base-Backbone interact. energy: -1.258 local terms energy: -230.612516 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: -115.200 (S_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: 17 Temperature: 1.200000 Total energy: -618.614375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.614375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.614375 (E_RNA) where: Base-Base interactions energy: -336.545 where: short stacking energy: -125.242 Base-Backbone interact. energy: -1.616 local terms energy: -208.453789 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: -72.000 (S_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: 17 Temperature: 1.250000 Total energy: -770.367685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.367685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.367685 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -162.678 Base-Backbone interact. energy: 0.486 local terms energy: -205.775303 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -430.340300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.340300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.940300 (E_RNA) where: Base-Base interactions energy: -238.435 where: short stacking energy: -104.733 Base-Backbone interact. energy: 0.405 local terms energy: -150.909990 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: -41.400 (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: 17 Temperature: 1.350000 Total energy: -745.897169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.897169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.097169 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -137.101 Base-Backbone interact. energy: -2.199 local terms energy: -190.396691 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1033.030122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.030122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.430122 (E_RNA) where: Base-Base interactions energy: -589.376 where: short stacking energy: -248.865 Base-Backbone interact. energy: -0.808 local terms energy: -277.246228 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -983.593547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.593547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.793547 (E_RNA) where: Base-Base interactions energy: -565.094 where: short stacking energy: -224.704 Base-Backbone interact. energy: -1.513 local terms energy: -253.186128 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -894.849069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.849069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.849069 (E_RNA) where: Base-Base interactions energy: -506.336 where: short stacking energy: -228.587 Base-Backbone interact. energy: -1.310 local terms energy: -270.202977 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -834.075198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.075198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.075198 (E_RNA) where: Base-Base interactions energy: -498.482 where: short stacking energy: -229.193 Base-Backbone interact. energy: -2.115 local terms energy: -234.478386 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -827.308336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.308336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.908336 (E_RNA) where: Base-Base interactions energy: -460.418 where: short stacking energy: -211.209 Base-Backbone interact. energy: 0.865 local terms energy: -245.354841 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: -122.400 (S_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: 18 Temperature: 1.150000 Total energy: -739.725858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.725858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.125858 (E_RNA) where: Base-Base interactions energy: -389.560 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.247 local terms energy: -247.318361 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -62.355 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: -102.600 (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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -897.561931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.561931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.761931 (E_RNA) where: Base-Base interactions energy: -490.546 where: short stacking energy: -199.053 Base-Backbone interact. energy: -1.148 local terms energy: -242.067790 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -616.652373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.652373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652373 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -148.569 Base-Backbone interact. energy: -1.288 local terms energy: -192.255776 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: -72.000 (S_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: 18 Temperature: 1.300000 Total energy: -775.162330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.162330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.762330 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -159.578 Base-Backbone interact. energy: 0.019 local terms energy: -207.268345 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -469.911897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.711897 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -129.902 Base-Backbone interact. energy: 3.336 local terms energy: -162.206310 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: -52.200 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1052.859831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.859831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.259831 (E_RNA) where: Base-Base interactions energy: -618.026 where: short stacking energy: -253.076 Base-Backbone interact. energy: -1.017 local terms energy: -268.216478 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -975.442921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.442921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.642921 (E_RNA) where: Base-Base interactions energy: -560.732 where: short stacking energy: -223.885 Base-Backbone interact. energy: -2.399 local terms energy: -248.511807 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -902.755017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.755017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.155017 (E_RNA) where: Base-Base interactions energy: -533.956 where: short stacking energy: -223.418 Base-Backbone interact. energy: 0.763 local terms energy: -248.962154 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -844.196220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.196220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.396220 (E_RNA) where: Base-Base interactions energy: -474.358 where: short stacking energy: -208.340 Base-Backbone interact. energy: -2.111 local terms energy: -266.926889 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -855.233575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.233575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.633575 (E_RNA) where: Base-Base interactions energy: -482.900 where: short stacking energy: -202.654 Base-Backbone interact. energy: -0.707 local terms energy: -233.026725 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: -138.600 (S_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: 19 Temperature: 1.150000 Total energy: -902.386489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.386489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.586489 (E_RNA) where: Base-Base interactions energy: -488.052 where: short stacking energy: -201.793 Base-Backbone interact. energy: -0.367 local terms energy: -250.167271 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -709.473400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.473400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.073400 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -183.004 Base-Backbone interact. energy: -0.009 local terms energy: -217.558213 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -821.661555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.661555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.061555 (E_RNA) where: Base-Base interactions energy: -452.307 where: short stacking energy: -177.945 Base-Backbone interact. energy: 0.463 local terms energy: -222.216903 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -660.843263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.843263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443263 (E_RNA) where: Base-Base interactions energy: -357.211 where: short stacking energy: -147.743 Base-Backbone interact. energy: -1.463 local terms energy: -197.769743 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -474.672904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.672904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.472904 (E_RNA) where: Base-Base interactions energy: -251.156 where: short stacking energy: -111.925 Base-Backbone interact. energy: -0.475 local terms energy: -161.842112 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: -61.200 (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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1070.243356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.243356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.243356 (E_RNA) where: Base-Base interactions energy: -627.549 where: short stacking energy: -237.184 Base-Backbone interact. energy: 1.870 local terms energy: -282.564228 where: bonds (distance) C4'-P energy: -63.476 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -994.627500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.627500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.027500 (E_RNA) where: Base-Base interactions energy: -557.427 where: short stacking energy: -220.959 Base-Backbone interact. energy: -0.934 local terms energy: -270.666573 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: -165.600 (S_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: 20 Temperature: 1.000000 Total energy: -911.993701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.993701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.593701 (E_RNA) where: Base-Base interactions energy: -525.375 where: short stacking energy: -217.455 Base-Backbone interact. energy: -0.130 local terms energy: -264.087968 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -827.172876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.172876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.972876 (E_RNA) where: Base-Base interactions energy: -491.882 where: short stacking energy: -197.232 Base-Backbone interact. energy: 2.687 local terms energy: -240.778529 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -948.057902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.057902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.257902 (E_RNA) where: Base-Base interactions energy: -532.207 where: short stacking energy: -232.893 Base-Backbone interact. energy: -0.569 local terms energy: -251.481458 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -864.909106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.909106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.309106 (E_RNA) where: Base-Base interactions energy: -464.442 where: short stacking energy: -181.056 Base-Backbone interact. energy: -3.209 local terms energy: -240.658226 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -854.912020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.912020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.312020 (E_RNA) where: Base-Base interactions energy: -483.800 where: short stacking energy: -191.115 Base-Backbone interact. energy: 0.168 local terms energy: -223.680318 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -690.344960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.344960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144960 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -179.098 Base-Backbone interact. energy: -2.811 local terms energy: -222.981227 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -691.709475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.709475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.509475 (E_RNA) where: Base-Base interactions energy: -378.635 where: short stacking energy: -158.532 Base-Backbone interact. energy: 2.738 local terms energy: -209.611684 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -480.861131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.861131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.261131 (E_RNA) where: Base-Base interactions energy: -259.292 where: short stacking energy: -125.523 Base-Backbone interact. energy: -0.951 local terms energy: -163.018752 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1090.590445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.590445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.590445 (E_RNA) where: Base-Base interactions energy: -646.539 where: short stacking energy: -258.985 Base-Backbone interact. energy: -1.679 local terms energy: -280.372901 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -990.204463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.204463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.404463 (E_RNA) where: Base-Base interactions energy: -557.648 where: short stacking energy: -216.160 Base-Backbone interact. energy: -1.175 local terms energy: -267.582172 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -900.328008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.328008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.928008 (E_RNA) where: Base-Base interactions energy: -521.265 where: short stacking energy: -231.661 Base-Backbone interact. energy: -2.431 local terms energy: -254.231872 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -59.517 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -954.331143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.331143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.331143 (E_RNA) where: Base-Base interactions energy: -520.005 where: short stacking energy: -208.476 Base-Backbone interact. energy: -0.697 local terms energy: -271.628570 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -827.070631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.070631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.670631 (E_RNA) where: Base-Base interactions energy: -484.595 where: short stacking energy: -198.531 Base-Backbone interact. energy: -0.979 local terms energy: -237.096596 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -59.205 Dist. restrs. and SS energy: -104.400 (S_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: 21 Temperature: 1.150000 Total energy: -880.224513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.224513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.824513 (E_RNA) where: Base-Base interactions energy: -495.416 where: short stacking energy: -203.092 Base-Backbone interact. energy: 0.095 local terms energy: -226.503189 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -881.468402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.468402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.868402 (E_RNA) where: Base-Base interactions energy: -508.033 where: short stacking energy: -188.899 Base-Backbone interact. energy: 2.298 local terms energy: -219.132570 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -767.278087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.278087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.278087 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -196.914 Base-Backbone interact. energy: 1.834 local terms energy: -226.129356 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -649.254114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.254114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.254114 (E_RNA) where: Base-Base interactions energy: -344.797 where: short stacking energy: -158.182 Base-Backbone interact. energy: 1.410 local terms energy: -197.866869 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -449.467335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.467335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.867335 (E_RNA) where: Base-Base interactions energy: -196.836 where: short stacking energy: -95.561 Base-Backbone interact. energy: -1.192 local terms energy: -175.839162 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1059.940194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.940194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.140194 (E_RNA) where: Base-Base interactions energy: -619.727 where: short stacking energy: -252.897 Base-Backbone interact. energy: -0.640 local terms energy: -275.773133 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1011.475172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.475172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.875172 (E_RNA) where: Base-Base interactions energy: -570.956 where: short stacking energy: -229.843 Base-Backbone interact. energy: -2.336 local terms energy: -272.582763 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: -165.600 (S_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: 22 Temperature: 1.000000 Total energy: -976.385386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.385386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.585386 (E_RNA) where: Base-Base interactions energy: -540.085 where: short stacking energy: -233.289 Base-Backbone interact. energy: -0.334 local terms energy: -272.165659 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -849.801590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.801590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.201590 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -222.747 Base-Backbone interact. energy: -2.482 local terms energy: -246.446231 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: -120.600 (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: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -922.661112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.661112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.061112 (E_RNA) where: Base-Base interactions energy: -519.087 where: short stacking energy: -214.622 Base-Backbone interact. energy: -1.404 local terms energy: -245.569469 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: -156.600 (S_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: -818.961584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.961584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.961584 (E_RNA) where: Base-Base interactions energy: -461.233 where: short stacking energy: -193.061 Base-Backbone interact. energy: -0.721 local terms energy: -258.007161 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: -99.000 (S_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: 22 Temperature: 1.200000 Total energy: -879.287992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.287992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.687992 (E_RNA) where: Base-Base interactions energy: -482.196 where: short stacking energy: -204.519 Base-Backbone interact. energy: 3.067 local terms energy: -243.559012 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -782.321523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.321523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.921523 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.773 local terms energy: -234.846297 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -656.191891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.191891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.791891 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -164.868 Base-Backbone interact. energy: 1.143 local terms energy: -180.003607 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -545.671433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.671433 (E_RNA) where: Base-Base interactions energy: -244.950 where: short stacking energy: -93.438 Base-Backbone interact. energy: -1.720 local terms energy: -209.001881 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1083.186308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.186308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.186308 (E_RNA) where: Base-Base interactions energy: -624.501 where: short stacking energy: -250.406 Base-Backbone interact. energy: -1.174 local terms energy: -295.511427 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1010.141713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.141713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.941713 (E_RNA) where: Base-Base interactions energy: -571.597 where: short stacking energy: -248.832 Base-Backbone interact. energy: 0.253 local terms energy: -278.598209 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -70.238 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -995.530201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.530201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.930201 (E_RNA) where: Base-Base interactions energy: -558.506 where: short stacking energy: -226.011 Base-Backbone interact. energy: -1.554 local terms energy: -269.871119 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -945.106222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.106222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.506222 (E_RNA) where: Base-Base interactions energy: -543.555 where: short stacking energy: -224.128 Base-Backbone interact. energy: -1.711 local terms energy: -243.240144 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: -156.600 (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: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -828.091994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.091994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.291994 (E_RNA) where: Base-Base interactions energy: -450.648 where: short stacking energy: -213.418 Base-Backbone interact. energy: -1.083 local terms energy: -257.560640 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -903.626288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.626288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.026288 (E_RNA) where: Base-Base interactions energy: -501.534 where: short stacking energy: -215.837 Base-Backbone interact. energy: -0.987 local terms energy: -244.505779 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: -156.600 (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: 23 Temperature: 1.200000 Total energy: -781.170382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.170382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.770382 (E_RNA) where: Base-Base interactions energy: -451.264 where: short stacking energy: -202.340 Base-Backbone interact. energy: -2.318 local terms energy: -223.188045 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -810.760763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.760763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.560763 (E_RNA) where: Base-Base interactions energy: -461.277 where: short stacking energy: -198.460 Base-Backbone interact. energy: -1.118 local terms energy: -233.165480 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -672.946771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.946771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946771 (E_RNA) where: Base-Base interactions energy: -354.349 where: short stacking energy: -156.117 Base-Backbone interact. energy: -1.191 local terms energy: -209.406077 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -542.544922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.944922 (E_RNA) where: Base-Base interactions energy: -261.049 where: short stacking energy: -111.236 Base-Backbone interact. energy: 0.401 local terms energy: -179.297235 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1073.724212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.724212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.924212 (E_RNA) where: Base-Base interactions energy: -632.303 where: short stacking energy: -244.273 Base-Backbone interact. energy: -2.538 local terms energy: -275.083517 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: -163.800 (S_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: 24 Temperature: 0.950000 Total energy: -1020.515119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.515119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.915119 (E_RNA) where: Base-Base interactions energy: -578.703 where: short stacking energy: -250.742 Base-Backbone interact. energy: -0.678 local terms energy: -275.534710 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1006.092232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.092232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.292232 (E_RNA) where: Base-Base interactions energy: -560.836 where: short stacking energy: -243.597 Base-Backbone interact. energy: -1.141 local terms energy: -280.315808 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -63.267 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -945.960158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.960158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.960158 (E_RNA) where: Base-Base interactions energy: -524.852 where: short stacking energy: -217.301 Base-Backbone interact. energy: -2.654 local terms energy: -256.453273 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -838.285165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.285165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.485165 (E_RNA) where: Base-Base interactions energy: -485.674 where: short stacking energy: -218.365 Base-Backbone interact. energy: -1.548 local terms energy: -232.263322 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -56.256 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -897.456666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.456666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.856666 (E_RNA) where: Base-Base interactions energy: -509.785 where: short stacking energy: -217.747 Base-Backbone interact. energy: -0.150 local terms energy: -230.921831 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -813.469091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.469091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.669091 (E_RNA) where: Base-Base interactions energy: -459.589 where: short stacking energy: -177.020 Base-Backbone interact. energy: 0.172 local terms energy: -226.252222 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -734.789414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.789414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.989414 (E_RNA) where: Base-Base interactions energy: -407.928 where: short stacking energy: -174.541 Base-Backbone interact. energy: 1.633 local terms energy: -236.694697 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -639.992696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.992696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.392696 (E_RNA) where: Base-Base interactions energy: -340.211 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.398 local terms energy: -196.783129 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -622.624272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.624272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.024272 (E_RNA) where: Base-Base interactions energy: -328.739 where: short stacking energy: -133.832 Base-Backbone interact. energy: -1.553 local terms energy: -171.731564 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1072.660719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.660719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.860719 (E_RNA) where: Base-Base interactions energy: -622.902 where: short stacking energy: -244.337 Base-Backbone interact. energy: -1.452 local terms energy: -284.506639 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -65.546 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1030.790338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.790338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.190338 (E_RNA) where: Base-Base interactions energy: -590.451 where: short stacking energy: -235.901 Base-Backbone interact. energy: -2.233 local terms energy: -272.507170 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: -165.600 (S_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: 25 Temperature: 1.000000 Total energy: -983.841911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.841911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.841911 (E_RNA) where: Base-Base interactions energy: -552.312 where: short stacking energy: -240.186 Base-Backbone interact. energy: -0.713 local terms energy: -268.817500 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: -162.000 (S_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: 25 Temperature: 1.050000 Total energy: -958.005140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.005140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.605140 (E_RNA) where: Base-Base interactions energy: -556.499 where: short stacking energy: -209.230 Base-Backbone interact. energy: -2.482 local terms energy: -240.624202 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: -158.400 (S_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: 25 Temperature: 1.100000 Total energy: -802.671284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.671284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.071284 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -194.750 Base-Backbone interact. energy: -0.657 local terms energy: -248.772063 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -120.600 (S_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: 25 Temperature: 1.150000 Total energy: -895.174303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.174303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.774303 (E_RNA) where: Base-Base interactions energy: -486.996 where: short stacking energy: -205.126 Base-Backbone interact. energy: -0.999 local terms energy: -257.779696 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -808.455818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.455818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.255818 (E_RNA) where: Base-Base interactions energy: -460.075 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.678 local terms energy: -223.503409 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -689.099720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.099720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899720 (E_RNA) where: Base-Base interactions energy: -360.382 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.086 local terms energy: -222.431164 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: -106.200 (S_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: 25 Temperature: 1.300000 Total energy: -661.700819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.700819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900819 (E_RNA) where: Base-Base interactions energy: -353.621 where: short stacking energy: -138.255 Base-Backbone interact. energy: -1.023 local terms energy: -197.256464 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -611.819906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.019906 (E_RNA) where: Base-Base interactions energy: -306.432 where: short stacking energy: -115.386 Base-Backbone interact. energy: -1.446 local terms energy: -185.141362 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1072.320639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.320639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.720639 (E_RNA) where: Base-Base interactions energy: -622.282 where: short stacking energy: -241.194 Base-Backbone interact. energy: -0.445 local terms energy: -283.993056 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1025.832287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.832287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.232287 (E_RNA) where: Base-Base interactions energy: -608.418 where: short stacking energy: -229.785 Base-Backbone interact. energy: -0.936 local terms energy: -250.878821 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -955.470553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.470553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.870553 (E_RNA) where: Base-Base interactions energy: -508.922 where: short stacking energy: -209.112 Base-Backbone interact. energy: -0.910 local terms energy: -280.037927 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: -165.600 (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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -970.933638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.933638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.933638 (E_RNA) where: Base-Base interactions energy: -530.011 where: short stacking energy: -238.300 Base-Backbone interact. energy: -0.709 local terms energy: -278.214353 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: -162.000 (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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -921.642756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.642756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.842756 (E_RNA) where: Base-Base interactions energy: -521.462 where: short stacking energy: -220.897 Base-Backbone interact. energy: -0.743 local terms energy: -235.638163 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -767.033018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.033018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.433018 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -170.663 Base-Backbone interact. energy: -1.902 local terms energy: -224.885337 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -781.679901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.679901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.879901 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -180.665 Base-Backbone interact. energy: -1.493 local terms energy: -208.300629 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -664.154196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.154196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554196 (E_RNA) where: Base-Base interactions energy: -351.367 where: short stacking energy: -162.161 Base-Backbone interact. energy: 3.306 local terms energy: -213.493331 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -715.099678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.099678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299678 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -163.977 Base-Backbone interact. energy: -1.274 local terms energy: -195.094282 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: -127.800 (S_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: 26 Temperature: 1.350000 Total energy: -659.635026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.635026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435026 (E_RNA) where: Base-Base interactions energy: -352.010 where: short stacking energy: -135.255 Base-Backbone interact. energy: 1.704 local terms energy: -194.129367 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1079.516072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.516072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.516072 (E_RNA) where: Base-Base interactions energy: -630.609 where: short stacking energy: -251.372 Base-Backbone interact. energy: -0.785 local terms energy: -286.121491 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1044.634777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.634777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.834777 (E_RNA) where: Base-Base interactions energy: -616.707 where: short stacking energy: -259.324 Base-Backbone interact. energy: 2.632 local terms energy: -266.759909 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -974.837573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.837573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.037573 (E_RNA) where: Base-Base interactions energy: -539.810 where: short stacking energy: -225.726 Base-Backbone interact. energy: 0.691 local terms energy: -271.918615 where: bonds (distance) C4'-P energy: -63.076 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -982.947344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.947344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.347344 (E_RNA) where: Base-Base interactions energy: -546.923 where: short stacking energy: -219.566 Base-Backbone interact. energy: 1.460 local terms energy: -271.883940 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: -165.600 (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: 27 Temperature: 1.100000 Total energy: -934.987320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.987320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.187320 (E_RNA) where: Base-Base interactions energy: -544.412 where: short stacking energy: -208.972 Base-Backbone interact. energy: -0.457 local terms energy: -226.318648 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -828.331384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.331384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.331384 (E_RNA) where: Base-Base interactions energy: -456.062 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.831 local terms energy: -218.438232 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: -153.000 (S_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: 27 Temperature: 1.200000 Total energy: -743.286273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.286273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.686273 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -166.440 Base-Backbone interact. energy: 1.943 local terms energy: -235.214233 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -700.639821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.639821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239821 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -167.602 Base-Backbone interact. energy: -1.312 local terms energy: -182.820499 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -650.157177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.157177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557177 (E_RNA) where: Base-Base interactions energy: -333.743 where: short stacking energy: -142.296 Base-Backbone interact. energy: 1.329 local terms energy: -206.143187 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: -111.600 (S_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: 27 Temperature: 1.350000 Total energy: -681.561401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.561401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961401 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.817 local terms energy: -192.961292 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1084.306095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.306095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.506095 (E_RNA) where: Base-Base interactions energy: -655.698 where: short stacking energy: -258.057 Base-Backbone interact. energy: -0.600 local terms energy: -264.208353 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1056.381736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.381736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.781736 (E_RNA) where: Base-Base interactions energy: -620.487 where: short stacking energy: -257.683 Base-Backbone interact. energy: -3.159 local terms energy: -267.135202 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -993.769728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.769728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.969728 (E_RNA) where: Base-Base interactions energy: -561.058 where: short stacking energy: -232.864 Base-Backbone interact. energy: 0.470 local terms energy: -269.381478 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: -163.800 (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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1032.264813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.264813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.064813 (E_RNA) where: Base-Base interactions energy: -602.818 where: short stacking energy: -233.621 Base-Backbone interact. energy: -1.647 local terms energy: -267.599150 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: -160.200 (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: 28 Temperature: 1.100000 Total energy: -950.830217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.830217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.030217 (E_RNA) where: Base-Base interactions energy: -531.195 where: short stacking energy: -212.776 Base-Backbone interact. energy: 0.836 local terms energy: -256.671094 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -848.153038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.153038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.953038 (E_RNA) where: Base-Base interactions energy: -462.028 where: short stacking energy: -185.413 Base-Backbone interact. energy: -1.022 local terms energy: -233.902956 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: -151.200 (S_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: 28 Temperature: 1.200000 Total energy: -757.160042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.160042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.760042 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -189.859 Base-Backbone interact. energy: -0.708 local terms energy: -216.168646 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -55.983 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -708.113817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.113817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913817 (E_RNA) where: Base-Base interactions energy: -372.058 where: short stacking energy: -157.440 Base-Backbone interact. energy: -1.238 local terms energy: -210.617781 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: -124.200 (S_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: 28 Temperature: 1.300000 Total energy: -708.492553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.492553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692553 (E_RNA) where: Base-Base interactions energy: -381.026 where: short stacking energy: -177.985 Base-Backbone interact. energy: 0.204 local terms energy: -208.871363 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -648.690809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.690809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.290809 (E_RNA) where: Base-Base interactions energy: -333.452 where: short stacking energy: -147.553 Base-Backbone interact. energy: 0.595 local terms energy: -211.433740 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1096.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.703156 (E_RNA) where: Base-Base interactions energy: -661.718 where: short stacking energy: -262.017 Base-Backbone interact. energy: -0.341 local terms energy: -270.644443 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1033.431358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.431358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.431358 (E_RNA) where: Base-Base interactions energy: -591.501 where: short stacking energy: -253.445 Base-Backbone interact. energy: -1.257 local terms energy: -278.672429 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -68.981 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -974.790223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.790223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.590223 (E_RNA) where: Base-Base interactions energy: -554.415 where: short stacking energy: -229.123 Base-Backbone interact. energy: 1.672 local terms energy: -261.847472 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: -160.200 (S_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: 29 Temperature: 1.050000 Total energy: -1012.481380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.481380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.281380 (E_RNA) where: Base-Base interactions energy: -583.960 where: short stacking energy: -219.553 Base-Backbone interact. energy: -1.846 local terms energy: -266.475545 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: -160.200 (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: 29 Temperature: 1.100000 Total energy: -935.838875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.838875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.838875 (E_RNA) where: Base-Base interactions energy: -542.244 where: short stacking energy: -228.409 Base-Backbone interact. energy: -1.423 local terms energy: -230.172545 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -854.518529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.518529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.518529 (E_RNA) where: Base-Base interactions energy: -488.810 where: short stacking energy: -212.904 Base-Backbone interact. energy: -1.831 local terms energy: -219.877265 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -144.000 (S_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: 29 Temperature: 1.200000 Total energy: -771.468309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.468309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.668309 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -174.851 Base-Backbone interact. energy: -1.344 local terms energy: -216.210074 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -749.374501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.374501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.774501 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -177.087 Base-Backbone interact. energy: 3.546 local terms energy: -202.394221 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -701.236888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.236888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236888 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.996 local terms energy: -186.897057 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -632.497379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.497379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.097379 (E_RNA) where: Base-Base interactions energy: -325.452 where: short stacking energy: -135.017 Base-Backbone interact. energy: 0.832 local terms energy: -203.477456 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1106.373601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.373601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.773601 (E_RNA) where: Base-Base interactions energy: -663.803 where: short stacking energy: -246.787 Base-Backbone interact. energy: -0.796 local terms energy: -276.174681 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1022.368408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.368408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.568408 (E_RNA) where: Base-Base interactions energy: -584.672 where: short stacking energy: -230.461 Base-Backbone interact. energy: -1.728 local terms energy: -272.167745 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -63.365 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1016.210805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.210805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.610805 (E_RNA) where: Base-Base interactions energy: -583.289 where: short stacking energy: -240.429 Base-Backbone interact. energy: -2.392 local terms energy: -264.929798 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -963.608266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.608266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.808266 (E_RNA) where: Base-Base interactions energy: -544.785 where: short stacking energy: -209.412 Base-Backbone interact. energy: -2.778 local terms energy: -252.245148 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -975.882486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.882486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.082486 (E_RNA) where: Base-Base interactions energy: -545.044 where: short stacking energy: -224.181 Base-Backbone interact. energy: -1.387 local terms energy: -265.651627 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -903.881776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.881776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.081776 (E_RNA) where: Base-Base interactions energy: -502.908 where: short stacking energy: -197.914 Base-Backbone interact. energy: -0.872 local terms energy: -236.300958 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: -163.800 (S_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: 30 Temperature: 1.200000 Total energy: -779.545210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.545210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.945210 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -179.790 Base-Backbone interact. energy: -1.121 local terms energy: -226.564274 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -746.430253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.430253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830253 (E_RNA) where: Base-Base interactions energy: -383.009 where: short stacking energy: -153.405 Base-Backbone interact. energy: -1.102 local terms energy: -232.719676 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -752.941415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.941415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.741415 (E_RNA) where: Base-Base interactions energy: -391.936 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.453 local terms energy: -209.352409 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -634.017603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.017603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.017603 (E_RNA) where: Base-Base interactions energy: -328.466 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.870 local terms energy: -196.681981 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1086.209368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.209368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.409368 (E_RNA) where: Base-Base interactions energy: -644.752 where: short stacking energy: -246.234 Base-Backbone interact. energy: -1.284 local terms energy: -276.373981 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1041.830662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.830662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.230662 (E_RNA) where: Base-Base interactions energy: -603.412 where: short stacking energy: -230.489 Base-Backbone interact. energy: 0.296 local terms energy: -273.113769 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1027.902163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.902163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.702163 (E_RNA) where: Base-Base interactions energy: -598.354 where: short stacking energy: -232.779 Base-Backbone interact. energy: 2.815 local terms energy: -272.163245 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -64.934 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: -160.200 (S_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: 31 Temperature: 1.050000 Total energy: -936.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.574041 (E_RNA) where: Base-Base interactions energy: -530.641 where: short stacking energy: -204.349 Base-Backbone interact. energy: -1.400 local terms energy: -244.532944 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: -160.200 (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: 31 Temperature: 1.100000 Total energy: -941.835039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.835039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.635039 (E_RNA) where: Base-Base interactions energy: -516.700 where: short stacking energy: -225.641 Base-Backbone interact. energy: -1.025 local terms energy: -263.909153 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: -160.200 (S_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: 31 Temperature: 1.150000 Total energy: -896.142460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.142460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.742460 (E_RNA) where: Base-Base interactions energy: -510.546 where: short stacking energy: -180.789 Base-Backbone interact. energy: -1.648 local terms energy: -225.549336 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -787.752808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.752808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.352808 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -190.209 Base-Backbone interact. energy: -0.693 local terms energy: -225.296764 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -810.272362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.272362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.272362 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -168.357 Base-Backbone interact. energy: -3.695 local terms energy: -209.381397 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: -153.000 (S_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: 31 Temperature: 1.300000 Total energy: -732.558296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.558296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558296 (E_RNA) where: Base-Base interactions energy: -395.316 where: short stacking energy: -168.540 Base-Backbone interact. energy: -1.014 local terms energy: -210.228344 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -651.514251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.514251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.314251 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.763 local terms energy: -177.808569 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1085.954332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.954332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.954332 (E_RNA) where: Base-Base interactions energy: -638.293 where: short stacking energy: -246.281 Base-Backbone interact. energy: 0.343 local terms energy: -286.004519 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -62.504 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -69.692 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1058.052025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.052025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.852025 (E_RNA) where: Base-Base interactions energy: -632.800 where: short stacking energy: -242.446 Base-Backbone interact. energy: -0.680 local terms energy: -264.371446 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1010.112979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.112979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.112979 (E_RNA) where: Base-Base interactions energy: -571.244 where: short stacking energy: -236.304 Base-Backbone interact. energy: -0.831 local terms energy: -276.038104 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: -162.000 (S_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: 32 Temperature: 1.050000 Total energy: -973.052633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.052633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.852633 (E_RNA) where: Base-Base interactions energy: -553.941 where: short stacking energy: -233.081 Base-Backbone interact. energy: 0.600 local terms energy: -259.511727 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -64.934 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: -160.200 (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: 32 Temperature: 1.100000 Total energy: -924.231228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.231228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.431228 (E_RNA) where: Base-Base interactions energy: -504.142 where: short stacking energy: -203.325 Base-Backbone interact. energy: -0.683 local terms energy: -255.606060 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -908.769454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.769454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.769454 (E_RNA) where: Base-Base interactions energy: -515.311 where: short stacking energy: -220.585 Base-Backbone interact. energy: -1.465 local terms energy: -229.993318 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: -162.000 (S_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: 32 Temperature: 1.200000 Total energy: -850.391303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.391303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.591303 (E_RNA) where: Base-Base interactions energy: -462.777 where: short stacking energy: -174.011 Base-Backbone interact. energy: -2.761 local terms energy: -221.052952 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -764.023349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.023349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.223349 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -194.236 Base-Backbone interact. energy: 1.235 local terms energy: -219.737285 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -732.216471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.216471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.016471 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -163.598 Base-Backbone interact. energy: 1.797 local terms energy: -196.415621 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -641.455678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.455678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.855678 (E_RNA) where: Base-Base interactions energy: -336.267 where: short stacking energy: -140.857 Base-Backbone interact. energy: -1.525 local terms energy: -201.063612 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1086.495166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.495166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.095166 (E_RNA) where: Base-Base interactions energy: -638.220 where: short stacking energy: -236.065 Base-Backbone interact. energy: -2.144 local terms energy: -287.731952 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1078.816948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.816948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.016948 (E_RNA) where: Base-Base interactions energy: -643.140 where: short stacking energy: -245.479 Base-Backbone interact. energy: -2.039 local terms energy: -269.837711 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1029.567349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.567349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.767349 (E_RNA) where: Base-Base interactions energy: -599.572 where: short stacking energy: -244.497 Base-Backbone interact. energy: -1.837 local terms energy: -264.358301 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -67.326 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -968.400302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.400302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.400302 (E_RNA) where: Base-Base interactions energy: -533.383 where: short stacking energy: -218.759 Base-Backbone interact. energy: -1.451 local terms energy: -271.566388 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: -162.000 (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: 33 Temperature: 1.100000 Total energy: -958.494748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.494748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.894748 (E_RNA) where: Base-Base interactions energy: -553.137 where: short stacking energy: -226.667 Base-Backbone interact. energy: 1.364 local terms energy: -250.121282 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: -156.600 (S_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: 33 Temperature: 1.150000 Total energy: -901.590717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.590717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.590717 (E_RNA) where: Base-Base interactions energy: -511.945 where: short stacking energy: -192.139 Base-Backbone interact. energy: -1.667 local terms energy: -225.978956 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: -162.000 (S_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: -857.164106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.164106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.964106 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -179.586 Base-Backbone interact. energy: -2.183 local terms energy: -248.750777 where: bonds (distance) C4'-P energy: -57.586 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -740.503384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.103384 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -179.907 Base-Backbone interact. energy: -0.938 local terms energy: -213.789285 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -785.296068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.296068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.696068 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -178.017 Base-Backbone interact. energy: 1.375 local terms energy: -209.640688 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -663.715241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.715241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.315241 (E_RNA) where: Base-Base interactions energy: -361.082 where: short stacking energy: -154.187 Base-Backbone interact. energy: -1.121 local terms energy: -197.112123 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: -104.400 (S_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: 34 Temperature: 0.900000 Total energy: -1104.303106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.303106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.703106 (E_RNA) where: Base-Base interactions energy: -638.205 where: short stacking energy: -252.092 Base-Backbone interact. energy: -0.994 local terms energy: -299.503804 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -67.291 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -71.268 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1090.121198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.121198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.521198 (E_RNA) where: Base-Base interactions energy: -637.554 where: short stacking energy: -244.705 Base-Backbone interact. energy: -2.420 local terms energy: -284.546733 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1028.010564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.010564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.010564 (E_RNA) where: Base-Base interactions energy: -592.513 where: short stacking energy: -263.932 Base-Backbone interact. energy: 1.101 local terms energy: -274.598123 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -67.917 Dist. restrs. and SS energy: -162.000 (S_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: 34 Temperature: 1.050000 Total energy: -967.139983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.139983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.339983 (E_RNA) where: Base-Base interactions energy: -543.731 where: short stacking energy: -220.134 Base-Backbone interact. energy: -2.812 local terms energy: -256.796999 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -916.170080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.170080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.770080 (E_RNA) where: Base-Base interactions energy: -492.473 where: short stacking energy: -210.680 Base-Backbone interact. energy: -1.608 local terms energy: -263.688694 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: -158.400 (S_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: 34 Temperature: 1.150000 Total energy: -898.744489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.744489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.344489 (E_RNA) where: Base-Base interactions energy: -506.072 where: short stacking energy: -213.141 Base-Backbone interact. energy: 4.712 local terms energy: -238.984354 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -846.612165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.612165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.412165 (E_RNA) where: Base-Base interactions energy: -461.147 where: short stacking energy: -174.166 Base-Backbone interact. energy: 2.262 local terms energy: -227.527822 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -756.877880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.877880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.877880 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -175.850 Base-Backbone interact. energy: -1.027 local terms energy: -208.795503 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -810.456100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.456100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.056100 (E_RNA) where: Base-Base interactions energy: -449.371 where: short stacking energy: -173.503 Base-Backbone interact. energy: 1.275 local terms energy: -212.960126 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -662.588737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.588737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988737 (E_RNA) where: Base-Base interactions energy: -349.290 where: short stacking energy: -157.648 Base-Backbone interact. energy: 1.383 local terms energy: -212.081856 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: -102.600 (S_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: 35 Temperature: 0.900000 Total energy: -1133.665321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.665321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.865321 (E_RNA) where: Base-Base interactions energy: -695.297 where: short stacking energy: -271.506 Base-Backbone interact. energy: -2.484 local terms energy: -272.084444 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -69.037 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1050.597293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.597293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.397293 (E_RNA) where: Base-Base interactions energy: -611.474 where: short stacking energy: -241.582 Base-Backbone interact. energy: -1.844 local terms energy: -277.079187 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1041.093082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.093082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.893082 (E_RNA) where: Base-Base interactions energy: -601.890 where: short stacking energy: -243.523 Base-Backbone interact. energy: -0.176 local terms energy: -278.827210 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: -160.200 (S_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: 35 Temperature: 1.050000 Total energy: -942.494142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.494142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.894142 (E_RNA) where: Base-Base interactions energy: -540.847 where: short stacking energy: -221.512 Base-Backbone interact. energy: 2.024 local terms energy: -238.070267 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -954.669676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.669676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.069676 (E_RNA) where: Base-Base interactions energy: -543.085 where: short stacking energy: -231.992 Base-Backbone interact. energy: 1.250 local terms energy: -256.235341 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: -156.600 (S_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: -898.980451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.980451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.780451 (E_RNA) where: Base-Base interactions energy: -502.990 where: short stacking energy: -210.159 Base-Backbone interact. energy: 0.247 local terms energy: -236.036703 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -890.106363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.106363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.106363 (E_RNA) where: Base-Base interactions energy: -506.632 where: short stacking energy: -202.595 Base-Backbone interact. energy: -1.522 local terms energy: -219.952479 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: -162.000 (S_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: 35 Temperature: 1.250000 Total energy: -831.020853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.020853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.620853 (E_RNA) where: Base-Base interactions energy: -466.579 where: short stacking energy: -167.792 Base-Backbone interact. energy: -1.606 local terms energy: -204.435838 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -782.491679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.491679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.091679 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -172.324 Base-Backbone interact. energy: 1.607 local terms energy: -205.491450 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -682.282752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.282752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082752 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -156.223 Base-Backbone interact. energy: -1.525 local terms energy: -188.082088 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1108.969326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.969326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.769326 (E_RNA) where: Base-Base interactions energy: -667.479 where: short stacking energy: -258.513 Base-Backbone interact. energy: -2.709 local terms energy: -278.581786 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1071.866662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.866662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.066662 (E_RNA) where: Base-Base interactions energy: -623.175 where: short stacking energy: -247.083 Base-Backbone interact. energy: -2.274 local terms energy: -282.617250 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1016.899781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.899781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.899781 (E_RNA) where: Base-Base interactions energy: -589.541 where: short stacking energy: -236.341 Base-Backbone interact. energy: -0.641 local terms energy: -264.717851 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1007.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.300026 (E_RNA) where: Base-Base interactions energy: -572.931 where: short stacking energy: -224.096 Base-Backbone interact. energy: -1.390 local terms energy: -274.979331 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -56.321 Dist. restrs. and SS energy: -158.400 (S_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: 36 Temperature: 1.100000 Total energy: -938.558918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.558918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.358918 (E_RNA) where: Base-Base interactions energy: -509.103 where: short stacking energy: -209.060 Base-Backbone interact. energy: 0.072 local terms energy: -269.327438 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: -160.200 (S_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: -909.160958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.160958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.160958 (E_RNA) where: Base-Base interactions energy: -503.470 where: short stacking energy: -211.074 Base-Backbone interact. energy: 2.739 local terms energy: -246.430012 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -877.900198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.900198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.900198 (E_RNA) where: Base-Base interactions energy: -486.131 where: short stacking energy: -192.140 Base-Backbone interact. energy: 0.711 local terms energy: -230.480184 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: -162.000 (S_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: 36 Temperature: 1.250000 Total energy: -875.976880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.976880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.576880 (E_RNA) where: Base-Base interactions energy: -476.868 where: short stacking energy: -188.006 Base-Backbone interact. energy: 1.359 local terms energy: -242.068236 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -781.168975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.168975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.968975 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -159.632 Base-Backbone interact. energy: 0.838 local terms energy: -206.813587 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -689.579372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.579372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179372 (E_RNA) where: Base-Base interactions energy: -380.729 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.568 local terms energy: -194.882441 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: -113.400 (S_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: 37 Temperature: 0.900000 Total energy: -1121.299879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.299879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.499879 (E_RNA) where: Base-Base interactions energy: -660.297 where: short stacking energy: -242.622 Base-Backbone interact. energy: 0.960 local terms energy: -298.163059 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1074.509514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.509514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.909514 (E_RNA) where: Base-Base interactions energy: -649.769 where: short stacking energy: -255.708 Base-Backbone interact. energy: -1.388 local terms energy: -257.752462 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1025.207311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.207311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.407311 (E_RNA) where: Base-Base interactions energy: -599.580 where: short stacking energy: -246.239 Base-Backbone interact. energy: -0.282 local terms energy: -261.546170 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -65.581 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -972.284126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.284126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.484126 (E_RNA) where: Base-Base interactions energy: -550.368 where: short stacking energy: -209.832 Base-Backbone interact. energy: 1.617 local terms energy: -259.732853 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -935.864482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.864482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.064482 (E_RNA) where: Base-Base interactions energy: -530.307 where: short stacking energy: -217.580 Base-Backbone interact. energy: -1.991 local terms energy: -239.767016 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: -163.800 (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: 37 Temperature: 1.150000 Total energy: -927.326142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.326142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.726142 (E_RNA) where: Base-Base interactions energy: -511.788 where: short stacking energy: -209.515 Base-Backbone interact. energy: -0.898 local terms energy: -249.039358 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -888.390652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.390652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.790652 (E_RNA) where: Base-Base interactions energy: -497.319 where: short stacking energy: -204.747 Base-Backbone interact. energy: -1.313 local terms energy: -233.158970 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -879.890340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.890340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.690340 (E_RNA) where: Base-Base interactions energy: -496.081 where: short stacking energy: -193.878 Base-Backbone interact. energy: -1.061 local terms energy: -222.547788 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: -160.200 (S_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: 37 Temperature: 1.300000 Total energy: -804.509698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.509698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.709698 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -175.337 Base-Backbone interact. energy: -2.518 local terms energy: -209.602433 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -694.026995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.026995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226995 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -151.631 Base-Backbone interact. energy: -1.451 local terms energy: -202.765403 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1116.007492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.007492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.407492 (E_RNA) where: Base-Base interactions energy: -659.360 where: short stacking energy: -248.018 Base-Backbone interact. energy: -0.740 local terms energy: -290.307610 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -64.300 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1059.643952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.643952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.043952 (E_RNA) where: Base-Base interactions energy: -640.640 where: short stacking energy: -249.831 Base-Backbone interact. energy: 1.811 local terms energy: -255.215228 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: -165.600 (S_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: 38 Temperature: 1.000000 Total energy: -1024.120619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.120619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.320619 (E_RNA) where: Base-Base interactions energy: -593.212 where: short stacking energy: -240.661 Base-Backbone interact. energy: -1.861 local terms energy: -265.247922 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1010.498827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.498827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.898827 (E_RNA) where: Base-Base interactions energy: -559.985 where: short stacking energy: -228.375 Base-Backbone interact. energy: -3.316 local terms energy: -281.597461 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -66.616 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -934.444820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.444820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.244820 (E_RNA) where: Base-Base interactions energy: -517.072 where: short stacking energy: -221.056 Base-Backbone interact. energy: 0.557 local terms energy: -257.729769 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: -160.200 (S_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: 38 Temperature: 1.150000 Total energy: -910.678384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.678384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.078384 (E_RNA) where: Base-Base interactions energy: -499.340 where: short stacking energy: -201.924 Base-Backbone interact. energy: -1.560 local terms energy: -244.178623 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -877.663797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.663797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.663797 (E_RNA) where: Base-Base interactions energy: -485.891 where: short stacking energy: -192.573 Base-Backbone interact. energy: -1.652 local terms energy: -228.120432 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: -162.000 (S_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: 38 Temperature: 1.250000 Total energy: -881.623460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.623460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.223460 (E_RNA) where: Base-Base interactions energy: -486.694 where: short stacking energy: -205.940 Base-Backbone interact. energy: -1.030 local terms energy: -235.499187 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -829.975454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.975454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.775454 (E_RNA) where: Base-Base interactions energy: -453.962 where: short stacking energy: -180.776 Base-Backbone interact. energy: -1.015 local terms energy: -223.799009 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -696.431798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.431798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831798 (E_RNA) where: Base-Base interactions energy: -366.188 where: short stacking energy: -164.336 Base-Backbone interact. energy: -3.446 local terms energy: -206.197932 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: -120.600 (S_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: 39 Temperature: 0.900000 Total energy: -1136.072872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.072872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.272872 (E_RNA) where: Base-Base interactions energy: -687.651 where: short stacking energy: -257.908 Base-Backbone interact. energy: -1.393 local terms energy: -283.229778 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -72.175 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1078.206240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.206240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.606240 (E_RNA) where: Base-Base interactions energy: -629.454 where: short stacking energy: -253.532 Base-Backbone interact. energy: -1.542 local terms energy: -281.610475 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: -165.600 (S_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: 39 Temperature: 1.000000 Total energy: -1013.990704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.990704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.390704 (E_RNA) where: Base-Base interactions energy: -566.391 where: short stacking energy: -236.769 Base-Backbone interact. energy: -2.127 local terms energy: -279.872736 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -68.864 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1025.817356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.817356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.217356 (E_RNA) where: Base-Base interactions energy: -605.654 where: short stacking energy: -228.978 Base-Backbone interact. energy: -0.900 local terms energy: -253.663004 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -950.968482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.968482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.968482 (E_RNA) where: Base-Base interactions energy: -544.153 where: short stacking energy: -225.721 Base-Backbone interact. energy: -0.394 local terms energy: -244.421420 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -914.837541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.837541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.637541 (E_RNA) where: Base-Base interactions energy: -508.606 where: short stacking energy: -223.302 Base-Backbone interact. energy: 3.505 local terms energy: -249.536653 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: -160.200 (S_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: 39 Temperature: 1.200000 Total energy: -896.487835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.487835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.887835 (E_RNA) where: Base-Base interactions energy: -485.719 where: short stacking energy: -187.545 Base-Backbone interact. energy: -0.506 local terms energy: -244.662040 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -886.314243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.314243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.514243 (E_RNA) where: Base-Base interactions energy: -494.636 where: short stacking energy: -212.240 Base-Backbone interact. energy: 3.445 local terms energy: -231.322993 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -860.134088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.134088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.934088 (E_RNA) where: Base-Base interactions energy: -459.634 where: short stacking energy: -171.748 Base-Backbone interact. energy: -1.811 local terms energy: -238.489378 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -695.543601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.543601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.143601 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -164.977 Base-Backbone interact. energy: 3.115 local terms energy: -178.892637 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: -131.400 (S_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: 40 Temperature: 0.900000 Total energy: -1135.401906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.401906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.801906 (E_RNA) where: Base-Base interactions energy: -683.662 where: short stacking energy: -251.823 Base-Backbone interact. energy: 1.251 local terms energy: -287.391301 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1070.277090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.277090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.677090 (E_RNA) where: Base-Base interactions energy: -626.325 where: short stacking energy: -257.308 Base-Backbone interact. energy: 1.088 local terms energy: -279.439457 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1048.088142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.088142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.288142 (E_RNA) where: Base-Base interactions energy: -612.607 where: short stacking energy: -234.588 Base-Backbone interact. energy: -0.625 local terms energy: -271.055655 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1000.667227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.667227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.067227 (E_RNA) where: Base-Base interactions energy: -556.977 where: short stacking energy: -233.348 Base-Backbone interact. energy: 1.384 local terms energy: -279.473813 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -932.776054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.776054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.776054 (E_RNA) where: Base-Base interactions energy: -532.699 where: short stacking energy: -209.131 Base-Backbone interact. energy: 0.218 local terms energy: -238.294966 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -941.015821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.015821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.815821 (E_RNA) where: Base-Base interactions energy: -537.094 where: short stacking energy: -229.444 Base-Backbone interact. energy: 0.206 local terms energy: -243.927619 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: -160.200 (S_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: 40 Temperature: 1.200000 Total energy: -893.685460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.685460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.085460 (E_RNA) where: Base-Base interactions energy: -512.852 where: short stacking energy: -211.375 Base-Backbone interact. energy: 0.809 local terms energy: -225.042613 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -898.689894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.689894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.289894 (E_RNA) where: Base-Base interactions energy: -493.863 where: short stacking energy: -206.940 Base-Backbone interact. energy: -1.064 local terms energy: -245.362320 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -860.520774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.520774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.920774 (E_RNA) where: Base-Base interactions energy: -473.556 where: short stacking energy: -189.145 Base-Backbone interact. energy: -1.091 local terms energy: -220.273706 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -689.612677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.612677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.212677 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -150.670 Base-Backbone interact. energy: 0.925 local terms energy: -204.761687 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: -122.400 (S_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: 41 Temperature: 0.900000 Total energy: -1116.073195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.073195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.473195 (E_RNA) where: Base-Base interactions energy: -659.954 where: short stacking energy: -251.161 Base-Backbone interact. energy: 1.515 local terms energy: -292.034842 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -63.475 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1076.312116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.312116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.512116 (E_RNA) where: Base-Base interactions energy: -632.261 where: short stacking energy: -246.639 Base-Backbone interact. energy: -1.451 local terms energy: -278.800086 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1038.864113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.864113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.264113 (E_RNA) where: Base-Base interactions energy: -609.584 where: short stacking energy: -231.357 Base-Backbone interact. energy: 1.638 local terms energy: -265.317865 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1004.990262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.990262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.990262 (E_RNA) where: Base-Base interactions energy: -563.552 where: short stacking energy: -224.475 Base-Backbone interact. energy: -0.792 local terms energy: -278.646629 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: -162.000 (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: 41 Temperature: 1.100000 Total energy: -956.820822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.820822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.820822 (E_RNA) where: Base-Base interactions energy: -536.256 where: short stacking energy: -227.535 Base-Backbone interact. energy: -0.438 local terms energy: -258.126620 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -930.682174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.682174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.882174 (E_RNA) where: Base-Base interactions energy: -540.133 where: short stacking energy: -220.335 Base-Backbone interact. energy: -1.805 local terms energy: -224.943770 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: -163.800 (S_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: 41 Temperature: 1.200000 Total energy: -900.089941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.089941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.289941 (E_RNA) where: Base-Base interactions energy: -491.983 where: short stacking energy: -191.837 Base-Backbone interact. energy: -1.252 local terms energy: -243.055225 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -871.881850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.881850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.481850 (E_RNA) where: Base-Base interactions energy: -483.056 where: short stacking energy: -189.953 Base-Backbone interact. energy: -1.319 local terms energy: -229.107312 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -846.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.502187 (E_RNA) where: Base-Base interactions energy: -463.495 where: short stacking energy: -188.454 Base-Backbone interact. energy: -1.247 local terms energy: -219.760555 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -686.916728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.916728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.716728 (E_RNA) where: Base-Base interactions energy: -365.658 where: short stacking energy: -140.016 Base-Backbone interact. energy: 0.891 local terms energy: -197.949285 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1124.138016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.138016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.538016 (E_RNA) where: Base-Base interactions energy: -685.180 where: short stacking energy: -267.621 Base-Backbone interact. energy: -2.094 local terms energy: -271.264066 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -63.702 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1074.158178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.158178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.358178 (E_RNA) where: Base-Base interactions energy: -638.839 where: short stacking energy: -248.557 Base-Backbone interact. energy: -0.361 local terms energy: -271.158716 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1028.111382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.111382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.111382 (E_RNA) where: Base-Base interactions energy: -599.225 where: short stacking energy: -250.793 Base-Backbone interact. energy: -0.103 local terms energy: -266.783100 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -66.875 Dist. restrs. and SS energy: -162.000 (S_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: 42 Temperature: 1.050000 Total energy: -983.747331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.747331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.147331 (E_RNA) where: Base-Base interactions energy: -551.143 where: short stacking energy: -225.539 Base-Backbone interact. energy: 0.555 local terms energy: -267.559629 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -62.267 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -941.956938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.956938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.156938 (E_RNA) where: Base-Base interactions energy: -534.681 where: short stacking energy: -214.808 Base-Backbone interact. energy: -2.612 local terms energy: -240.863626 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -54.897 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -957.876887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.876887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.276887 (E_RNA) where: Base-Base interactions energy: -529.563 where: short stacking energy: -235.733 Base-Backbone interact. energy: -1.040 local terms energy: -270.674551 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -896.282208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.282208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.282208 (E_RNA) where: Base-Base interactions energy: -482.542 where: short stacking energy: -201.491 Base-Backbone interact. energy: -1.410 local terms energy: -250.329325 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: -162.000 (S_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: 42 Temperature: 1.250000 Total energy: -853.317074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.317074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.117074 (E_RNA) where: Base-Base interactions energy: -465.598 where: short stacking energy: -191.289 Base-Backbone interact. energy: 0.262 local terms energy: -236.780598 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -866.218913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.218913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.218913 (E_RNA) where: Base-Base interactions energy: -473.429 where: short stacking energy: -190.764 Base-Backbone interact. energy: 4.990 local terms energy: -235.780004 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -701.219795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.219795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419795 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -155.457 Base-Backbone interact. energy: 0.006 local terms energy: -209.386709 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1128.327590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.327590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.527590 (E_RNA) where: Base-Base interactions energy: -686.621 where: short stacking energy: -259.383 Base-Backbone interact. energy: -0.914 local terms energy: -276.992436 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -67.078 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1083.759876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.759876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.959876 (E_RNA) where: Base-Base interactions energy: -642.822 where: short stacking energy: -253.353 Base-Backbone interact. energy: 0.778 local terms energy: -277.915923 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -65.787 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1035.883679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.883679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.883679 (E_RNA) where: Base-Base interactions energy: -593.408 where: short stacking energy: -223.237 Base-Backbone interact. energy: 3.204 local terms energy: -283.679444 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -60.930 Dist. restrs. and SS energy: -162.000 (S_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: 43 Temperature: 1.050000 Total energy: -977.068191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.068191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.268191 (E_RNA) where: Base-Base interactions energy: -553.264 where: short stacking energy: -237.054 Base-Backbone interact. energy: -0.795 local terms energy: -259.209329 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -957.437167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.437167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.837167 (E_RNA) where: Base-Base interactions energy: -536.126 where: short stacking energy: -216.071 Base-Backbone interact. energy: -1.934 local terms energy: -253.777397 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: -165.600 (S_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: -932.231562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.231562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.231562 (E_RNA) where: Base-Base interactions energy: -527.730 where: short stacking energy: -223.095 Base-Backbone interact. energy: 0.736 local terms energy: -243.237851 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: -162.000 (S_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: 43 Temperature: 1.200000 Total energy: -929.905733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.905733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.105733 (E_RNA) where: Base-Base interactions energy: -533.913 where: short stacking energy: -219.681 Base-Backbone interact. energy: 0.569 local terms energy: -232.762071 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -870.273265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.273265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.673265 (E_RNA) where: Base-Base interactions energy: -491.368 where: short stacking energy: -197.407 Base-Backbone interact. energy: -2.250 local terms energy: -211.055324 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: -165.600 (S_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: 43 Temperature: 1.300000 Total energy: -838.189148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.189148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.189148 (E_RNA) where: Base-Base interactions energy: -452.656 where: short stacking energy: -172.128 Base-Backbone interact. energy: -2.712 local terms energy: -220.820303 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -660.073845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.073845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873845 (E_RNA) where: Base-Base interactions energy: -358.666 where: short stacking energy: -143.065 Base-Backbone interact. energy: -1.275 local terms energy: -184.932628 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1124.298492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.298492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.498492 (E_RNA) where: Base-Base interactions energy: -667.578 where: short stacking energy: -274.680 Base-Backbone interact. energy: -0.269 local terms energy: -292.651088 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -72.695 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1072.941293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.941293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.341293 (E_RNA) where: Base-Base interactions energy: -625.382 where: short stacking energy: -247.168 Base-Backbone interact. energy: -2.660 local terms energy: -279.299544 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1014.616731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.616731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.016731 (E_RNA) where: Base-Base interactions energy: -569.162 where: short stacking energy: -248.463 Base-Backbone interact. energy: -2.207 local terms energy: -277.647296 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -68.870 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -969.069214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.069214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.269214 (E_RNA) where: Base-Base interactions energy: -548.658 where: short stacking energy: -238.839 Base-Backbone interact. energy: 1.009 local terms energy: -257.620487 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -963.804192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.804192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.604192 (E_RNA) where: Base-Base interactions energy: -539.241 where: short stacking energy: -232.191 Base-Backbone interact. energy: 0.272 local terms energy: -264.634852 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: -160.200 (S_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: 44 Temperature: 1.150000 Total energy: -923.508468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.508468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.708468 (E_RNA) where: Base-Base interactions energy: -517.439 where: short stacking energy: -207.874 Base-Backbone interact. energy: -1.447 local terms energy: -240.822588 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: -163.800 (S_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: 44 Temperature: 1.200000 Total energy: -898.943825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.943825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.143825 (E_RNA) where: Base-Base interactions energy: -512.851 where: short stacking energy: -205.520 Base-Backbone interact. energy: -0.441 local terms energy: -221.851998 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -901.472587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.472587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.672587 (E_RNA) where: Base-Base interactions energy: -510.716 where: short stacking energy: -204.414 Base-Backbone interact. energy: -0.829 local terms energy: -226.128117 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -828.833004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.833004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.633004 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -184.996 Base-Backbone interact. energy: -3.105 local terms energy: -221.542560 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -745.400950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.400950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.200950 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -139.908 Base-Backbone interact. energy: -3.043 local terms energy: -217.052722 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1117.739387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.739387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.139387 (E_RNA) where: Base-Base interactions energy: -666.549 where: short stacking energy: -263.718 Base-Backbone interact. energy: -0.154 local terms energy: -285.435918 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -74.932 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1079.204967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.204967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.604967 (E_RNA) where: Base-Base interactions energy: -641.843 where: short stacking energy: -263.784 Base-Backbone interact. energy: 0.850 local terms energy: -272.612259 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1026.313808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.313808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.713808 (E_RNA) where: Base-Base interactions energy: -588.154 where: short stacking energy: -240.094 Base-Backbone interact. energy: -0.675 local terms energy: -271.884788 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -972.240303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.240303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.440303 (E_RNA) where: Base-Base interactions energy: -540.982 where: short stacking energy: -231.767 Base-Backbone interact. energy: -1.092 local terms energy: -266.366262 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -947.393710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.393710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.393710 (E_RNA) where: Base-Base interactions energy: -532.708 where: short stacking energy: -234.058 Base-Backbone interact. energy: -3.484 local terms energy: -249.202092 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -58.967 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -946.919330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.919330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.719330 (E_RNA) where: Base-Base interactions energy: -542.738 where: short stacking energy: -235.356 Base-Backbone interact. energy: -0.741 local terms energy: -243.240134 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -60.933 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -901.173430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.173430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.173430 (E_RNA) where: Base-Base interactions energy: -502.523 where: short stacking energy: -200.342 Base-Backbone interact. energy: 0.124 local terms energy: -236.774486 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -856.453620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.453620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.653620 (E_RNA) where: Base-Base interactions energy: -470.961 where: short stacking energy: -191.522 Base-Backbone interact. energy: 2.144 local terms energy: -232.836737 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -849.432355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.432355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.032355 (E_RNA) where: Base-Base interactions energy: -459.835 where: short stacking energy: -165.933 Base-Backbone interact. energy: 1.305 local terms energy: -232.502303 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -741.668801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.668801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.268801 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -148.997 Base-Backbone interact. energy: 0.868 local terms energy: -206.715818 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: -149.400 (S_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: 46 Temperature: 0.900000 Total energy: -1111.280111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.280111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.680111 (E_RNA) where: Base-Base interactions energy: -650.958 where: short stacking energy: -272.397 Base-Backbone interact. energy: -0.775 local terms energy: -293.947374 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -68.584 flat angles C4'-P-C4' energy: -67.714 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1074.816358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.816358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.216358 (E_RNA) where: Base-Base interactions energy: -628.036 where: short stacking energy: -250.008 Base-Backbone interact. energy: -1.867 local terms energy: -279.314193 where: bonds (distance) C4'-P energy: -58.698 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1027.452226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.452226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.452226 (E_RNA) where: Base-Base interactions energy: -587.353 where: short stacking energy: -240.458 Base-Backbone interact. energy: 0.985 local terms energy: -279.083901 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -66.236 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -954.109895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.109895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.909895 (E_RNA) where: Base-Base interactions energy: -542.588 where: short stacking energy: -220.719 Base-Backbone interact. energy: 1.845 local terms energy: -253.167052 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: -160.200 (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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -955.342808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.342808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.542808 (E_RNA) where: Base-Base interactions energy: -543.063 where: short stacking energy: -228.610 Base-Backbone interact. energy: -0.398 local terms energy: -248.082158 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -921.084911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.084911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.284911 (E_RNA) where: Base-Base interactions energy: -507.362 where: short stacking energy: -209.234 Base-Backbone interact. energy: 0.224 local terms energy: -250.147112 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -924.410910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.410910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.610910 (E_RNA) where: Base-Base interactions energy: -521.023 where: short stacking energy: -212.707 Base-Backbone interact. energy: -2.042 local terms energy: -237.545812 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -879.980723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.980723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.580723 (E_RNA) where: Base-Base interactions energy: -505.368 where: short stacking energy: -216.476 Base-Backbone interact. energy: 1.769 local terms energy: -217.982140 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -861.480875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.480875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.480875 (E_RNA) where: Base-Base interactions energy: -484.094 where: short stacking energy: -207.464 Base-Backbone interact. energy: -1.062 local terms energy: -223.325384 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -61.602 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -788.654697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.654697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.654697 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -168.349 Base-Backbone interact. energy: 1.597 local terms energy: -213.858864 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: -144.000 (S_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: 47 Temperature: 0.900000 Total energy: -1117.293562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.293562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.693562 (E_RNA) where: Base-Base interactions energy: -673.863 where: short stacking energy: -256.851 Base-Backbone interact. energy: -0.891 local terms energy: -276.939613 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1075.798487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.798487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.198487 (E_RNA) where: Base-Base interactions energy: -623.714 where: short stacking energy: -244.900 Base-Backbone interact. energy: -1.878 local terms energy: -284.605975 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -66.824 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1029.372406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.372406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.172406 (E_RNA) where: Base-Base interactions energy: -592.777 where: short stacking energy: -235.344 Base-Backbone interact. energy: 1.674 local terms energy: -278.069571 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -62.040 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -969.958987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.958987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.358987 (E_RNA) where: Base-Base interactions energy: -540.836 where: short stacking energy: -242.462 Base-Backbone interact. energy: 0.079 local terms energy: -263.602908 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -966.357459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.357459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.757459 (E_RNA) where: Base-Base interactions energy: -534.735 where: short stacking energy: -227.080 Base-Backbone interact. energy: -2.525 local terms energy: -263.496598 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: -165.600 (S_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: 47 Temperature: 1.150000 Total energy: -914.875634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.875634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.275634 (E_RNA) where: Base-Base interactions energy: -522.697 where: short stacking energy: -222.759 Base-Backbone interact. energy: -1.416 local terms energy: -225.162569 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -873.973442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.973442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.173442 (E_RNA) where: Base-Base interactions energy: -507.914 where: short stacking energy: -212.978 Base-Backbone interact. energy: 1.737 local terms energy: -203.996580 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -891.784454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.784454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.984454 (E_RNA) where: Base-Base interactions energy: -497.992 where: short stacking energy: -200.363 Base-Backbone interact. energy: -1.559 local terms energy: -237.434038 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -852.828462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.828462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.028462 (E_RNA) where: Base-Base interactions energy: -474.005 where: short stacking energy: -186.242 Base-Backbone interact. energy: -1.279 local terms energy: -222.744680 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -789.625365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.625365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.625365 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -162.813 Base-Backbone interact. energy: -1.767 local terms energy: -200.335326 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1089.278835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.278835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.678835 (E_RNA) where: Base-Base interactions energy: -634.389 where: short stacking energy: -243.655 Base-Backbone interact. energy: -1.198 local terms energy: -288.092428 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: -165.600 (S_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: 48 Temperature: 0.950000 Total energy: -1104.039642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.039642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.439642 (E_RNA) where: Base-Base interactions energy: -650.730 where: short stacking energy: -248.234 Base-Backbone interact. energy: -0.420 local terms energy: -287.289662 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1023.662752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.662752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.862752 (E_RNA) where: Base-Base interactions energy: -589.669 where: short stacking energy: -242.781 Base-Backbone interact. energy: -1.371 local terms energy: -268.822494 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -64.857 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -961.034152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.034152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.434152 (E_RNA) where: Base-Base interactions energy: -525.871 where: short stacking energy: -208.854 Base-Backbone interact. energy: -2.772 local terms energy: -266.790581 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -61.257 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -943.855864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.855864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.055864 (E_RNA) where: Base-Base interactions energy: -527.813 where: short stacking energy: -213.650 Base-Backbone interact. energy: -0.710 local terms energy: -251.532874 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -944.641513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.641513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.841513 (E_RNA) where: Base-Base interactions energy: -533.535 where: short stacking energy: -206.588 Base-Backbone interact. energy: -1.823 local terms energy: -245.483284 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: -163.800 (S_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: 48 Temperature: 1.200000 Total energy: -929.300672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.300672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.100672 (E_RNA) where: Base-Base interactions energy: -529.701 where: short stacking energy: -220.802 Base-Backbone interact. energy: -0.094 local terms energy: -239.305525 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -870.904336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.904336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.104336 (E_RNA) where: Base-Base interactions energy: -475.315 where: short stacking energy: -199.849 Base-Backbone interact. energy: 1.476 local terms energy: -242.265262 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -841.344034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.344034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.544034 (E_RNA) where: Base-Base interactions energy: -462.201 where: short stacking energy: -185.019 Base-Backbone interact. energy: 0.107 local terms energy: -224.450208 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -800.391724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.391724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.391724 (E_RNA) where: Base-Base interactions energy: -453.011 where: short stacking energy: -178.176 Base-Backbone interact. energy: 0.520 local terms energy: -203.900776 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1077.137452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.137452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.337452 (E_RNA) where: Base-Base interactions energy: -646.007 where: short stacking energy: -233.537 Base-Backbone interact. energy: -1.224 local terms energy: -266.106561 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: -163.800 (S_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: 49 Temperature: 0.950000 Total energy: -1095.260019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.260019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.460019 (E_RNA) where: Base-Base interactions energy: -650.706 where: short stacking energy: -268.591 Base-Backbone interact. energy: -2.498 local terms energy: -278.255561 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -69.732 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1032.035105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.035105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.835105 (E_RNA) where: Base-Base interactions energy: -587.154 where: short stacking energy: -231.117 Base-Backbone interact. energy: -1.377 local terms energy: -283.304833 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: -160.200 (S_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: 49 Temperature: 1.050000 Total energy: -980.342444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.342444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.342444 (E_RNA) where: Base-Base interactions energy: -537.561 where: short stacking energy: -223.508 Base-Backbone interact. energy: -1.503 local terms energy: -279.278626 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -66.142 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -935.162231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.162231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.362231 (E_RNA) where: Base-Base interactions energy: -527.313 where: short stacking energy: -209.753 Base-Backbone interact. energy: -1.262 local terms energy: -242.787194 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -940.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.119410 (E_RNA) where: Base-Base interactions energy: -552.412 where: short stacking energy: -209.814 Base-Backbone interact. energy: -1.042 local terms energy: -224.664499 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: -162.000 (S_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: 49 Temperature: 1.200000 Total energy: -907.253132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.253132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.653132 (E_RNA) where: Base-Base interactions energy: -515.273 where: short stacking energy: -219.823 Base-Backbone interact. energy: -0.925 local terms energy: -234.455378 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -882.453037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.453037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.853037 (E_RNA) where: Base-Base interactions energy: -489.675 where: short stacking energy: -188.798 Base-Backbone interact. energy: -0.620 local terms energy: -226.557215 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -836.842970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.842970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.642970 (E_RNA) where: Base-Base interactions energy: -451.383 where: short stacking energy: -169.370 Base-Backbone interact. energy: -1.478 local terms energy: -223.782491 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -788.418952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.418952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.218952 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -160.892 Base-Backbone interact. energy: -1.573 local terms energy: -199.393579 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1101.780611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.780611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.180611 (E_RNA) where: Base-Base interactions energy: -652.250 where: short stacking energy: -251.121 Base-Backbone interact. energy: -2.619 local terms energy: -281.311831 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1061.326972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.326972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.526972 (E_RNA) where: Base-Base interactions energy: -622.899 where: short stacking energy: -244.974 Base-Backbone interact. energy: 0.861 local terms energy: -275.488805 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -63.957 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1051.635670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.635670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.035670 (E_RNA) where: Base-Base interactions energy: -600.968 where: short stacking energy: -253.604 Base-Backbone interact. energy: -0.608 local terms energy: -284.459819 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -69.728 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -968.447872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.447872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.647872 (E_RNA) where: Base-Base interactions energy: -543.278 where: short stacking energy: -238.366 Base-Backbone interact. energy: -2.151 local terms energy: -259.218412 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -67.976 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -964.668733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.668733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.868733 (E_RNA) where: Base-Base interactions energy: -537.592 where: short stacking energy: -202.439 Base-Backbone interact. energy: -2.307 local terms energy: -260.970260 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -895.936155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.936155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.736155 (E_RNA) where: Base-Base interactions energy: -505.461 where: short stacking energy: -213.845 Base-Backbone interact. energy: -2.914 local terms energy: -227.361162 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: -160.200 (S_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: 50 Temperature: 1.200000 Total energy: -895.812865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.812865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.412865 (E_RNA) where: Base-Base interactions energy: -521.439 where: short stacking energy: -231.673 Base-Backbone interact. energy: -0.221 local terms energy: -224.752108 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -873.513047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.513047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.113047 (E_RNA) where: Base-Base interactions energy: -479.824 where: short stacking energy: -199.640 Base-Backbone interact. energy: 0.626 local terms energy: -235.914543 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -830.164937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.164937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.164937 (E_RNA) where: Base-Base interactions energy: -462.846 where: short stacking energy: -171.313 Base-Backbone interact. energy: -1.861 local terms energy: -203.458580 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -791.513359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.513359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.713359 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.953 local terms energy: -199.421332 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1104.276587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.276587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.476587 (E_RNA) where: Base-Base interactions energy: -649.000 where: short stacking energy: -249.236 Base-Backbone interact. energy: -1.576 local terms energy: -289.899726 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1077.561528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.561528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.961528 (E_RNA) where: Base-Base interactions energy: -630.388 where: short stacking energy: -250.908 Base-Backbone interact. energy: 0.527 local terms energy: -282.100645 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1038.148925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.148925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.148925 (E_RNA) where: Base-Base interactions energy: -601.088 where: short stacking energy: -247.791 Base-Backbone interact. energy: -0.900 local terms energy: -274.161440 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: -162.000 (S_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: 51 Temperature: 1.050000 Total energy: -979.241964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.241964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.441964 (E_RNA) where: Base-Base interactions energy: -545.335 where: short stacking energy: -212.244 Base-Backbone interact. energy: 0.754 local terms energy: -270.860193 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -67.313 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -939.783999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.783999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.983999 (E_RNA) where: Base-Base interactions energy: -514.658 where: short stacking energy: -210.713 Base-Backbone interact. energy: 1.462 local terms energy: -262.788029 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -925.746566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.746566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.546566 (E_RNA) where: Base-Base interactions energy: -508.424 where: short stacking energy: -219.328 Base-Backbone interact. energy: -2.227 local terms energy: -254.894951 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: -160.200 (S_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: 51 Temperature: 1.200000 Total energy: -925.200261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.200261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.200261 (E_RNA) where: Base-Base interactions energy: -538.107 where: short stacking energy: -215.643 Base-Backbone interact. energy: 1.997 local terms energy: -236.090305 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: -153.000 (S_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: 51 Temperature: 1.250000 Total energy: -858.447651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.447651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.247651 (E_RNA) where: Base-Base interactions energy: -465.063 where: short stacking energy: -191.660 Base-Backbone interact. energy: -0.311 local terms energy: -232.873368 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -796.279962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.279962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.079962 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -178.376 Base-Backbone interact. energy: -2.609 local terms energy: -201.421730 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -828.724439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.724439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.524439 (E_RNA) where: Base-Base interactions energy: -452.022 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.384 local terms energy: -225.118395 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1108.859565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.859565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.259565 (E_RNA) where: Base-Base interactions energy: -650.964 where: short stacking energy: -266.203 Base-Backbone interact. energy: -1.967 local terms energy: -290.328511 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: -165.600 (S_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: 52 Temperature: 0.950000 Total energy: -1091.998046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.998046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.798046 (E_RNA) where: Base-Base interactions energy: -643.721 where: short stacking energy: -265.310 Base-Backbone interact. energy: 1.239 local terms energy: -289.316734 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -69.691 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1043.021646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.021646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.421646 (E_RNA) where: Base-Base interactions energy: -593.394 where: short stacking energy: -255.344 Base-Backbone interact. energy: -0.437 local terms energy: -283.590906 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1004.784844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.784844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.784844 (E_RNA) where: Base-Base interactions energy: -567.213 where: short stacking energy: -242.258 Base-Backbone interact. energy: 2.317 local terms energy: -277.889547 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -939.767688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.767688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.367688 (E_RNA) where: Base-Base interactions energy: -526.705 where: short stacking energy: -214.367 Base-Backbone interact. energy: -0.367 local terms energy: -254.296332 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: -158.400 (S_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: 52 Temperature: 1.150000 Total energy: -916.162132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.162132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.162132 (E_RNA) where: Base-Base interactions energy: -503.096 where: short stacking energy: -210.785 Base-Backbone interact. energy: -1.057 local terms energy: -250.008910 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: -162.000 (S_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: 52 Temperature: 1.200000 Total energy: -907.176285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.176285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.576285 (E_RNA) where: Base-Base interactions energy: -505.896 where: short stacking energy: -197.216 Base-Backbone interact. energy: -1.869 local terms energy: -242.811715 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -880.207371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.207371 (E_RNA) where: Base-Base interactions energy: -495.921 where: short stacking energy: -206.296 Base-Backbone interact. energy: -0.649 local terms energy: -221.637598 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -840.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.745260 (E_RNA) where: Base-Base interactions energy: -475.268 where: short stacking energy: -199.308 Base-Backbone interact. energy: 0.593 local terms energy: -213.070549 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -783.271392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.271392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.871392 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -172.229 Base-Backbone interact. energy: 0.414 local terms energy: -198.157167 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1101.863619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.863619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.863619 (E_RNA) where: Base-Base interactions energy: -643.395 where: short stacking energy: -262.775 Base-Backbone interact. energy: -2.424 local terms energy: -294.043702 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1096.703133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.703133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.903133 (E_RNA) where: Base-Base interactions energy: -650.120 where: short stacking energy: -246.215 Base-Backbone interact. energy: -1.671 local terms energy: -281.112444 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1029.168042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.168042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.568042 (E_RNA) where: Base-Base interactions energy: -587.315 where: short stacking energy: -240.905 Base-Backbone interact. energy: -0.455 local terms energy: -275.797229 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -67.046 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1041.594015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.594015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.994015 (E_RNA) where: Base-Base interactions energy: -615.810 where: short stacking energy: -240.172 Base-Backbone interact. energy: -1.046 local terms energy: -259.137764 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -922.429070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.429070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.629070 (E_RNA) where: Base-Base interactions energy: -526.591 where: short stacking energy: -218.431 Base-Backbone interact. energy: -0.567 local terms energy: -231.470887 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -933.633992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.633992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.033992 (E_RNA) where: Base-Base interactions energy: -536.511 where: short stacking energy: -218.125 Base-Backbone interact. energy: -0.561 local terms energy: -239.962408 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -56.321 Dist. restrs. and SS energy: -156.600 (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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -890.705028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.705028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.505028 (E_RNA) where: Base-Base interactions energy: -486.199 where: short stacking energy: -200.047 Base-Backbone interact. energy: 1.159 local terms energy: -245.464741 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -892.177372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.177372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.177372 (E_RNA) where: Base-Base interactions energy: -503.570 where: short stacking energy: -210.749 Base-Backbone interact. energy: 4.264 local terms energy: -230.871124 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -837.142295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.142295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.542295 (E_RNA) where: Base-Base interactions energy: -459.712 where: short stacking energy: -181.901 Base-Backbone interact. energy: 0.183 local terms energy: -221.013106 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -791.658777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.658777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.858777 (E_RNA) where: Base-Base interactions energy: -442.432 where: short stacking energy: -178.405 Base-Backbone interact. energy: -0.762 local terms energy: -193.664424 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1114.841538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.841538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.241538 (E_RNA) where: Base-Base interactions energy: -645.572 where: short stacking energy: -258.558 Base-Backbone interact. energy: -0.596 local terms energy: -303.073598 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -66.709 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: -165.600 (S_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: 54 Temperature: 0.950000 Total energy: -1105.738669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.738669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.138669 (E_RNA) where: Base-Base interactions energy: -656.812 where: short stacking energy: -253.938 Base-Backbone interact. energy: -1.965 local terms energy: -281.361525 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1047.500422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.500422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.900422 (E_RNA) where: Base-Base interactions energy: -602.083 where: short stacking energy: -260.574 Base-Backbone interact. energy: 1.535 local terms energy: -281.351716 where: bonds (distance) C4'-P energy: -59.158 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -75.222 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -996.435255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.435255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.635255 (E_RNA) where: Base-Base interactions energy: -572.680 where: short stacking energy: -241.866 Base-Backbone interact. energy: 0.356 local terms energy: -260.311549 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -926.935120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.935120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.135120 (E_RNA) where: Base-Base interactions energy: -513.334 where: short stacking energy: -212.602 Base-Backbone interact. energy: -1.152 local terms energy: -248.649401 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -56.880 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -939.591576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.591576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.591576 (E_RNA) where: Base-Base interactions energy: -524.094 where: short stacking energy: -215.889 Base-Backbone interact. energy: -1.890 local terms energy: -251.607046 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -918.033923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.033923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.833923 (E_RNA) where: Base-Base interactions energy: -517.905 where: short stacking energy: -209.080 Base-Backbone interact. energy: -1.072 local terms energy: -238.856929 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: -160.200 (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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -893.567836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.567836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.967836 (E_RNA) where: Base-Base interactions energy: -501.109 where: short stacking energy: -202.071 Base-Backbone interact. energy: 1.481 local terms energy: -228.340094 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -822.411347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.411347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.211347 (E_RNA) where: Base-Base interactions energy: -449.980 where: short stacking energy: -183.230 Base-Backbone interact. energy: -1.584 local terms energy: -210.646742 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -789.181012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.181012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.381012 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -161.716 Base-Backbone interact. energy: 1.215 local terms energy: -219.661431 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1093.659295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.659295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.459295 (E_RNA) where: Base-Base interactions energy: -658.457 where: short stacking energy: -267.086 Base-Backbone interact. energy: -1.008 local terms energy: -273.994285 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: -160.200 (S_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: 55 Temperature: 0.950000 Total energy: -1112.676435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.676435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.476435 (E_RNA) where: Base-Base interactions energy: -669.875 where: short stacking energy: -253.463 Base-Backbone interact. energy: 0.426 local terms energy: -283.026700 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -71.840 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1019.841553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.841553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.841553 (E_RNA) where: Base-Base interactions energy: -578.655 where: short stacking energy: -235.756 Base-Backbone interact. energy: -2.156 local terms energy: -277.030521 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -69.543 Dist. restrs. and SS energy: -162.000 (S_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: 55 Temperature: 1.050000 Total energy: -1040.449062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.449062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.449062 (E_RNA) where: Base-Base interactions energy: -602.744 where: short stacking energy: -238.825 Base-Backbone interact. energy: -2.028 local terms energy: -273.677555 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -946.106691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.106691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.106691 (E_RNA) where: Base-Base interactions energy: -524.153 where: short stacking energy: -211.397 Base-Backbone interact. energy: 0.143 local terms energy: -260.096894 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -925.786772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.786772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.786772 (E_RNA) where: Base-Base interactions energy: -534.017 where: short stacking energy: -218.023 Base-Backbone interact. energy: 1.253 local terms energy: -231.022549 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: -162.000 (S_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: 55 Temperature: 1.200000 Total energy: -913.591575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.591575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.791575 (E_RNA) where: Base-Base interactions energy: -518.901 where: short stacking energy: -205.578 Base-Backbone interact. energy: -1.024 local terms energy: -229.866025 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -872.655380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.655380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.655380 (E_RNA) where: Base-Base interactions energy: -496.286 where: short stacking energy: -173.379 Base-Backbone interact. energy: 3.283 local terms energy: -217.652487 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -835.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560550 (E_RNA) where: Base-Base interactions energy: -470.399 where: short stacking energy: -178.935 Base-Backbone interact. energy: -1.556 local terms energy: -206.605463 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -829.567816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.567816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.167816 (E_RNA) where: Base-Base interactions energy: -463.928 where: short stacking energy: -186.068 Base-Backbone interact. energy: -1.842 local terms energy: -205.397268 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: -158.400 (S_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: 56 Temperature: 0.900000 Total energy: -1126.157523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.157523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.357523 (E_RNA) where: Base-Base interactions energy: -665.961 where: short stacking energy: -242.464 Base-Backbone interact. energy: -1.762 local terms energy: -294.634946 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1098.721718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.721718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.921718 (E_RNA) where: Base-Base interactions energy: -650.201 where: short stacking energy: -253.902 Base-Backbone interact. energy: -1.444 local terms energy: -283.276484 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1063.384293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.384293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.184293 (E_RNA) where: Base-Base interactions energy: -630.669 where: short stacking energy: -254.002 Base-Backbone interact. energy: -0.796 local terms energy: -271.718845 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1016.983074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.983074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.983074 (E_RNA) where: Base-Base interactions energy: -591.157 where: short stacking energy: -252.787 Base-Backbone interact. energy: -0.349 local terms energy: -263.477106 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: -162.000 (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: 56 Temperature: 1.100000 Total energy: -973.234676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.234676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.434676 (E_RNA) where: Base-Base interactions energy: -543.738 where: short stacking energy: -227.657 Base-Backbone interact. energy: 1.354 local terms energy: -267.050751 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -933.947118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.947118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.947118 (E_RNA) where: Base-Base interactions energy: -507.979 where: short stacking energy: -210.058 Base-Backbone interact. energy: -2.643 local terms energy: -261.324610 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: -162.000 (S_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: 56 Temperature: 1.200000 Total energy: -885.948480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.948480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.148480 (E_RNA) where: Base-Base interactions energy: -499.284 where: short stacking energy: -199.246 Base-Backbone interact. energy: -0.225 local terms energy: -231.639494 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -892.989585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.989585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.989585 (E_RNA) where: Base-Base interactions energy: -528.077 where: short stacking energy: -202.636 Base-Backbone interact. energy: -2.647 local terms energy: -200.265636 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -854.696666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.696666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.696666 (E_RNA) where: Base-Base interactions energy: -487.112 where: short stacking energy: -189.348 Base-Backbone interact. energy: -1.307 local terms energy: -204.277506 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -829.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.344331 (E_RNA) where: Base-Base interactions energy: -483.604 where: short stacking energy: -199.077 Base-Backbone interact. energy: 4.295 local terms energy: -201.034914 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: -149.400 (S_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: 57 Temperature: 0.900000 Total energy: -1102.711532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.711532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.911532 (E_RNA) where: Base-Base interactions energy: -657.482 where: short stacking energy: -253.811 Base-Backbone interact. energy: -1.347 local terms energy: -280.082487 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1077.073569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.073569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.273569 (E_RNA) where: Base-Base interactions energy: -633.845 where: short stacking energy: -255.806 Base-Backbone interact. energy: -0.989 local terms energy: -278.438845 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -60.001 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -44.263 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1089.291614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.291614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.491614 (E_RNA) where: Base-Base interactions energy: -640.612 where: short stacking energy: -264.804 Base-Backbone interact. energy: 1.047 local terms energy: -285.926610 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -72.188 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1016.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.852451 (E_RNA) where: Base-Base interactions energy: -596.676 where: short stacking energy: -241.349 Base-Backbone interact. energy: 2.273 local terms energy: -260.450094 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: -162.000 (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: 57 Temperature: 1.100000 Total energy: -942.954827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.954827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.554827 (E_RNA) where: Base-Base interactions energy: -529.532 where: short stacking energy: -237.766 Base-Backbone interact. energy: 0.868 local terms energy: -255.890994 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: -158.400 (S_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: 57 Temperature: 1.150000 Total energy: -960.711317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.711317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.711317 (E_RNA) where: Base-Base interactions energy: -540.894 where: short stacking energy: -233.901 Base-Backbone interact. energy: -0.805 local terms energy: -257.012701 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: -162.000 (S_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: 57 Temperature: 1.200000 Total energy: -879.769706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.769706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.969706 (E_RNA) where: Base-Base interactions energy: -495.513 where: short stacking energy: -196.955 Base-Backbone interact. energy: -1.311 local terms energy: -228.145295 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -863.544950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.544950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.144950 (E_RNA) where: Base-Base interactions energy: -488.005 where: short stacking energy: -197.636 Base-Backbone interact. energy: -1.410 local terms energy: -215.730185 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -888.365008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.365008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.165008 (E_RNA) where: Base-Base interactions energy: -493.102 where: short stacking energy: -190.374 Base-Backbone interact. energy: -1.544 local terms energy: -233.519845 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -815.189255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.189255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.189255 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -167.290 Base-Backbone interact. energy: 1.650 local terms energy: -221.808513 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1087.330992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.330992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.330992 (E_RNA) where: Base-Base interactions energy: -639.099 where: short stacking energy: -256.645 Base-Backbone interact. energy: -1.507 local terms energy: -284.725355 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1133.979746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.979746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.979746 (E_RNA) where: Base-Base interactions energy: -683.372 where: short stacking energy: -261.992 Base-Backbone interact. energy: -2.236 local terms energy: -286.370797 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -74.706 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1040.188418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.188418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.388418 (E_RNA) where: Base-Base interactions energy: -601.939 where: short stacking energy: -236.571 Base-Backbone interact. energy: -0.352 local terms energy: -274.097714 where: bonds (distance) C4'-P energy: -64.239 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -62.980 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1030.955984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.955984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.955984 (E_RNA) where: Base-Base interactions energy: -581.663 where: short stacking energy: -234.950 Base-Backbone interact. energy: -0.220 local terms energy: -287.073236 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: -162.000 (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: 58 Temperature: 1.100000 Total energy: -971.435772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.435772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.235772 (E_RNA) where: Base-Base interactions energy: -548.362 where: short stacking energy: -227.789 Base-Backbone interact. energy: -1.055 local terms energy: -261.819047 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: -160.200 (S_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: 58 Temperature: 1.150000 Total energy: -933.709149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.709149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.909149 (E_RNA) where: Base-Base interactions energy: -517.724 where: short stacking energy: -214.945 Base-Backbone interact. energy: -0.585 local terms energy: -251.600086 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: -163.800 (S_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: 58 Temperature: 1.200000 Total energy: -908.606359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.606359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.606359 (E_RNA) where: Base-Base interactions energy: -495.433 where: short stacking energy: -209.886 Base-Backbone interact. energy: -0.240 local terms energy: -250.932557 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: -162.000 (S_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: 58 Temperature: 1.250000 Total energy: -846.744294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.744294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.744294 (E_RNA) where: Base-Base interactions energy: -467.174 where: short stacking energy: -188.629 Base-Backbone interact. energy: -1.473 local terms energy: -225.097149 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -854.470202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.470202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.670202 (E_RNA) where: Base-Base interactions energy: -459.793 where: short stacking energy: -180.922 Base-Backbone interact. energy: 1.513 local terms energy: -241.390386 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: -154.800 (S_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: 58 Temperature: 1.350000 Total energy: -823.017307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.017307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.217307 (E_RNA) where: Base-Base interactions energy: -450.421 where: short stacking energy: -191.974 Base-Backbone interact. energy: 1.403 local terms energy: -219.199077 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1110.907732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.907732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.907732 (E_RNA) where: Base-Base interactions energy: -647.334 where: short stacking energy: -253.373 Base-Backbone interact. energy: -0.830 local terms energy: -300.742995 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1125.522033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.522033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.322033 (E_RNA) where: Base-Base interactions energy: -682.585 where: short stacking energy: -259.774 Base-Backbone interact. energy: -3.260 local terms energy: -279.476860 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -76.571 Dist. restrs. and SS energy: -160.200 (S_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: 59 Temperature: 1.000000 Total energy: -1036.502012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.502012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.902012 (E_RNA) where: Base-Base interactions energy: -608.054 where: short stacking energy: -237.081 Base-Backbone interact. energy: -0.701 local terms energy: -262.146822 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -71.536 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1024.178376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.178376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.578376 (E_RNA) where: Base-Base interactions energy: -604.482 where: short stacking energy: -240.467 Base-Backbone interact. energy: -1.289 local terms energy: -252.806630 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -961.841569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.841569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.041569 (E_RNA) where: Base-Base interactions energy: -542.373 where: short stacking energy: -219.728 Base-Backbone interact. energy: -0.743 local terms energy: -254.926149 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -942.986780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.986780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.386780 (E_RNA) where: Base-Base interactions energy: -524.202 where: short stacking energy: -227.118 Base-Backbone interact. energy: -1.086 local terms energy: -252.097808 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -895.473944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.473944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.473944 (E_RNA) where: Base-Base interactions energy: -498.133 where: short stacking energy: -199.076 Base-Backbone interact. energy: -1.686 local terms energy: -233.655183 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -910.984993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.984993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.184993 (E_RNA) where: Base-Base interactions energy: -513.727 where: short stacking energy: -206.081 Base-Backbone interact. energy: 0.579 local terms energy: -234.036440 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -831.698624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.698624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.898624 (E_RNA) where: Base-Base interactions energy: -455.602 where: short stacking energy: -176.056 Base-Backbone interact. energy: -1.303 local terms energy: -219.993696 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: -154.800 (S_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: 59 Temperature: 1.350000 Total energy: -828.778208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.778208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.778208 (E_RNA) where: Base-Base interactions energy: -472.991 where: short stacking energy: -197.159 Base-Backbone interact. energy: -0.898 local terms energy: -201.889213 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: -153.000 (S_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: 60 Temperature: 0.900000 Total energy: -1126.436170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.436170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.836170 (E_RNA) where: Base-Base interactions energy: -677.629 where: short stacking energy: -272.870 Base-Backbone interact. energy: -1.723 local terms energy: -281.483480 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1072.404600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.404600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.804600 (E_RNA) where: Base-Base interactions energy: -623.312 where: short stacking energy: -247.938 Base-Backbone interact. energy: -0.401 local terms energy: -283.092011 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: -165.600 (S_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: 60 Temperature: 1.000000 Total energy: -1040.804012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.804012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.004012 (E_RNA) where: Base-Base interactions energy: -610.292 where: short stacking energy: -236.361 Base-Backbone interact. energy: -1.210 local terms energy: -265.501193 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1011.256595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.256595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.256595 (E_RNA) where: Base-Base interactions energy: -590.469 where: short stacking energy: -247.283 Base-Backbone interact. energy: -0.866 local terms energy: -257.921275 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: -162.000 (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: 60 Temperature: 1.100000 Total energy: -938.608617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.608617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.808617 (E_RNA) where: Base-Base interactions energy: -511.022 where: short stacking energy: -211.343 Base-Backbone interact. energy: 0.784 local terms energy: -264.570633 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -920.437366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.437366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.637366 (E_RNA) where: Base-Base interactions energy: -520.544 where: short stacking energy: -215.176 Base-Backbone interact. energy: -1.127 local terms energy: -234.966700 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -939.193300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.193300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.393300 (E_RNA) where: Base-Base interactions energy: -538.168 where: short stacking energy: -204.503 Base-Backbone interact. energy: -0.113 local terms energy: -237.111821 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -894.947578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.947578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.147578 (E_RNA) where: Base-Base interactions energy: -517.682 where: short stacking energy: -197.990 Base-Backbone interact. energy: 1.136 local terms energy: -214.601917 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -848.527627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.527627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.727627 (E_RNA) where: Base-Base interactions energy: -468.908 where: short stacking energy: -190.979 Base-Backbone interact. energy: -1.280 local terms energy: -214.539761 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: -163.800 (S_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: 60 Temperature: 1.350000 Total energy: -819.619622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.619622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.619622 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.832 local terms energy: -223.417106 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: -153.000 (S_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: 61 Temperature: 0.900000 Total energy: -1113.936448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.936448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.336448 (E_RNA) where: Base-Base interactions energy: -668.753 where: short stacking energy: -251.024 Base-Backbone interact. energy: 0.556 local terms energy: -280.139879 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: -165.600 (S_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: 61 Temperature: 0.950000 Total energy: -1086.563352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.563352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.763352 (E_RNA) where: Base-Base interactions energy: -634.923 where: short stacking energy: -245.575 Base-Backbone interact. energy: -1.248 local terms energy: -286.592018 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1076.635132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.635132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.835132 (E_RNA) where: Base-Base interactions energy: -640.098 where: short stacking energy: -239.702 Base-Backbone interact. energy: -2.802 local terms energy: -269.934731 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1022.978331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.978331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.778331 (E_RNA) where: Base-Base interactions energy: -614.369 where: short stacking energy: -251.854 Base-Backbone interact. energy: -1.807 local terms energy: -246.602443 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -69.939 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -974.501827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.501827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.701827 (E_RNA) where: Base-Base interactions energy: -567.386 where: short stacking energy: -236.276 Base-Backbone interact. energy: 0.641 local terms energy: -243.957164 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -947.301272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.301272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.501272 (E_RNA) where: Base-Base interactions energy: -540.868 where: short stacking energy: -214.909 Base-Backbone interact. energy: -2.128 local terms energy: -240.505241 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -899.044981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.044981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.844981 (E_RNA) where: Base-Base interactions energy: -493.269 where: short stacking energy: -200.034 Base-Backbone interact. energy: -0.677 local terms energy: -244.898264 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -876.694817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.694817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.494817 (E_RNA) where: Base-Base interactions energy: -478.821 where: short stacking energy: -199.880 Base-Backbone interact. energy: 0.603 local terms energy: -238.276926 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: -160.200 (S_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: 61 Temperature: 1.300000 Total energy: -843.313657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.313657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.313657 (E_RNA) where: Base-Base interactions energy: -470.519 where: short stacking energy: -193.890 Base-Backbone interact. energy: 4.601 local terms energy: -224.394826 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -780.412559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.412559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.812559 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -163.273 Base-Backbone interact. energy: 1.246 local terms energy: -188.217059 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: -156.600 (S_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: 62 Temperature: 0.900000 Total energy: -1140.754019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.754019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.954019 (E_RNA) where: Base-Base interactions energy: -694.759 where: short stacking energy: -259.803 Base-Backbone interact. energy: -0.789 local terms energy: -281.406041 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: -163.800 (S_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: 62 Temperature: 0.950000 Total energy: -1081.361728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.361728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.761728 (E_RNA) where: Base-Base interactions energy: -641.606 where: short stacking energy: -257.152 Base-Backbone interact. energy: -1.730 local terms energy: -272.425386 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -66.866 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: -165.600 (S_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: 62 Temperature: 1.000000 Total energy: -1065.369010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.369010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.369010 (E_RNA) where: Base-Base interactions energy: -627.359 where: short stacking energy: -249.382 Base-Backbone interact. energy: -1.478 local terms energy: -274.531724 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1012.799454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.799454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.999454 (E_RNA) where: Base-Base interactions energy: -584.246 where: short stacking energy: -233.059 Base-Backbone interact. energy: -0.328 local terms energy: -264.425841 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -984.258237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.258237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.258237 (E_RNA) where: Base-Base interactions energy: -555.209 where: short stacking energy: -231.350 Base-Backbone interact. energy: -1.219 local terms energy: -265.830663 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -921.585935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.585935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.785935 (E_RNA) where: Base-Base interactions energy: -528.491 where: short stacking energy: -224.389 Base-Backbone interact. energy: -2.379 local terms energy: -226.916194 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: -163.800 (S_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: 62 Temperature: 1.200000 Total energy: -914.045414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.045414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.845414 (E_RNA) where: Base-Base interactions energy: -528.740 where: short stacking energy: -203.732 Base-Backbone interact. energy: 1.267 local terms energy: -226.372311 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: -160.200 (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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -861.324250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.324250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.924250 (E_RNA) where: Base-Base interactions energy: -486.515 where: short stacking energy: -196.098 Base-Backbone interact. energy: 1.971 local terms energy: -218.379975 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -871.538773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.538773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.738773 (E_RNA) where: Base-Base interactions energy: -492.285 where: short stacking energy: -201.825 Base-Backbone interact. energy: -1.410 local terms energy: -214.043319 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -830.479817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.479817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.479817 (E_RNA) where: Base-Base interactions energy: -451.302 where: short stacking energy: -176.936 Base-Backbone interact. energy: -2.135 local terms energy: -224.042563 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: -153.000 (S_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: 63 Temperature: 0.900000 Total energy: -1151.804024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.804024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.004024 (E_RNA) where: Base-Base interactions energy: -694.933 where: short stacking energy: -264.641 Base-Backbone interact. energy: -3.456 local terms energy: -289.615112 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -76.343 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1105.501812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.501812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.501812 (E_RNA) where: Base-Base interactions energy: -658.228 where: short stacking energy: -240.456 Base-Backbone interact. energy: -1.868 local terms energy: -283.405581 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1057.063537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.063537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.263537 (E_RNA) where: Base-Base interactions energy: -616.197 where: short stacking energy: -254.303 Base-Backbone interact. energy: -1.517 local terms energy: -275.549811 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1027.419866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.419866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.819866 (E_RNA) where: Base-Base interactions energy: -601.612 where: short stacking energy: -226.745 Base-Backbone interact. energy: -1.280 local terms energy: -258.927308 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -959.117260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.117260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.717260 (E_RNA) where: Base-Base interactions energy: -540.713 where: short stacking energy: -225.585 Base-Backbone interact. energy: -1.968 local terms energy: -258.035838 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: -158.400 (S_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: 63 Temperature: 1.150000 Total energy: -914.190935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.190935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.990935 (E_RNA) where: Base-Base interactions energy: -519.791 where: short stacking energy: -192.699 Base-Backbone interact. energy: -1.427 local terms energy: -232.772844 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: -160.200 (S_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: 63 Temperature: 1.200000 Total energy: -937.622186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.622186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.422186 (E_RNA) where: Base-Base interactions energy: -545.823 where: short stacking energy: -216.748 Base-Backbone interact. energy: -0.987 local terms energy: -230.612329 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -879.192793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.192793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.192793 (E_RNA) where: Base-Base interactions energy: -498.177 where: short stacking energy: -187.189 Base-Backbone interact. energy: -1.327 local terms energy: -217.689044 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -839.892303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.892303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.892303 (E_RNA) where: Base-Base interactions energy: -467.329 where: short stacking energy: -184.987 Base-Backbone interact. energy: 1.952 local terms energy: -212.516148 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -786.033157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.033157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.433157 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -184.567 Base-Backbone interact. energy: 7.210 local terms energy: -205.719958 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: -156.600 (S_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: 64 Temperature: 0.900000 Total energy: -1165.122704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.122704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.122704 (E_RNA) where: Base-Base interactions energy: -717.237 where: short stacking energy: -277.278 Base-Backbone interact. energy: -2.236 local terms energy: -283.650162 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1108.006299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.006299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.206299 (E_RNA) where: Base-Base interactions energy: -668.405 where: short stacking energy: -257.372 Base-Backbone interact. energy: 1.511 local terms energy: -277.312211 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -72.697 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1038.070899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.070899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.070899 (E_RNA) where: Base-Base interactions energy: -609.697 where: short stacking energy: -246.196 Base-Backbone interact. energy: -0.501 local terms energy: -265.873338 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: -162.000 (S_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: 64 Temperature: 1.050000 Total energy: -1020.704352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.704352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.504352 (E_RNA) where: Base-Base interactions energy: -611.745 where: short stacking energy: -246.716 Base-Backbone interact. energy: -0.296 local terms energy: -248.463877 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: -160.200 (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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -956.780318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.780318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.780318 (E_RNA) where: Base-Base interactions energy: -553.021 where: short stacking energy: -209.944 Base-Backbone interact. energy: -2.304 local terms energy: -239.455525 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -949.530597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.530597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.930597 (E_RNA) where: Base-Base interactions energy: -545.699 where: short stacking energy: -220.392 Base-Backbone interact. energy: 1.261 local terms energy: -239.493291 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -939.192174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.192174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.392174 (E_RNA) where: Base-Base interactions energy: -543.619 where: short stacking energy: -200.774 Base-Backbone interact. energy: 2.957 local terms energy: -234.730688 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -864.320840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.320840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.120840 (E_RNA) where: Base-Base interactions energy: -490.206 where: short stacking energy: -197.474 Base-Backbone interact. energy: -0.512 local terms energy: -213.402928 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -846.097764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.097764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.097764 (E_RNA) where: Base-Base interactions energy: -472.671 where: short stacking energy: -169.380 Base-Backbone interact. energy: 0.566 local terms energy: -211.992529 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -811.696832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.696832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.496832 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -162.780 Base-Backbone interact. energy: 0.682 local terms energy: -217.692564 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1170.895594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.895594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.895594 (E_RNA) where: Base-Base interactions energy: -717.928 where: short stacking energy: -264.481 Base-Backbone interact. energy: -1.582 local terms energy: -289.386268 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -72.504 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1099.933589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.933589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.933589 (E_RNA) where: Base-Base interactions energy: -669.359 where: short stacking energy: -249.675 Base-Backbone interact. energy: 1.388 local terms energy: -269.961889 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1033.457555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.457555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.857555 (E_RNA) where: Base-Base interactions energy: -601.120 where: short stacking energy: -235.140 Base-Backbone interact. energy: 0.825 local terms energy: -267.561835 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1009.890346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.890346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.490346 (E_RNA) where: Base-Base interactions energy: -589.907 where: short stacking energy: -231.781 Base-Backbone interact. energy: -0.243 local terms energy: -261.340560 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: -158.400 (S_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: 65 Temperature: 1.100000 Total energy: -952.620326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.620326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.620326 (E_RNA) where: Base-Base interactions energy: -535.303 where: short stacking energy: -214.477 Base-Backbone interact. energy: -0.909 local terms energy: -254.408795 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -67.829 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -956.687909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.687909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.487909 (E_RNA) where: Base-Base interactions energy: -538.127 where: short stacking energy: -219.815 Base-Backbone interact. energy: -0.848 local terms energy: -257.512942 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: -160.200 (S_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: 65 Temperature: 1.200000 Total energy: -919.548223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.548223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.748223 (E_RNA) where: Base-Base interactions energy: -533.228 where: short stacking energy: -228.984 Base-Backbone interact. energy: -0.815 local terms energy: -221.705973 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -867.593186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.593186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.793186 (E_RNA) where: Base-Base interactions energy: -477.367 where: short stacking energy: -171.911 Base-Backbone interact. energy: 0.539 local terms energy: -226.965402 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -852.065547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.065547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.065547 (E_RNA) where: Base-Base interactions energy: -484.146 where: short stacking energy: -177.937 Base-Backbone interact. energy: -1.718 local terms energy: -204.201426 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -825.495558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.495558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.695558 (E_RNA) where: Base-Base interactions energy: -450.642 where: short stacking energy: -182.763 Base-Backbone interact. energy: -0.366 local terms energy: -210.688122 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1144.215993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.215993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.615993 (E_RNA) where: Base-Base interactions energy: -693.892 where: short stacking energy: -257.345 Base-Backbone interact. energy: -1.266 local terms energy: -283.457658 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1113.279213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.279213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.279213 (E_RNA) where: Base-Base interactions energy: -663.822 where: short stacking energy: -249.676 Base-Backbone interact. energy: -2.107 local terms energy: -285.350323 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -59.739 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -65.771 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1052.925925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.925925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.725925 (E_RNA) where: Base-Base interactions energy: -605.290 where: short stacking energy: -246.288 Base-Backbone interact. energy: -1.953 local terms energy: -285.483453 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: -160.200 (S_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: -1014.542084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.542084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.942084 (E_RNA) where: Base-Base interactions energy: -592.332 where: short stacking energy: -235.167 Base-Backbone interact. energy: -0.343 local terms energy: -256.267644 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -962.800513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.800513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.400513 (E_RNA) where: Base-Base interactions energy: -556.720 where: short stacking energy: -225.373 Base-Backbone interact. energy: 0.616 local terms energy: -248.296043 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -68.636 Dist. restrs. and SS energy: -158.400 (S_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: 66 Temperature: 1.150000 Total energy: -935.597594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.597594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.597594 (E_RNA) where: Base-Base interactions energy: -513.679 where: short stacking energy: -211.045 Base-Backbone interact. energy: 0.222 local terms energy: -260.140609 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -55.619 Dist. restrs. and SS energy: -162.000 (S_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: -894.981071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.981071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.781071 (E_RNA) where: Base-Base interactions energy: -486.480 where: short stacking energy: -199.701 Base-Backbone interact. energy: 0.571 local terms energy: -248.872205 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -832.876571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.876571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.876571 (E_RNA) where: Base-Base interactions energy: -483.320 where: short stacking energy: -186.914 Base-Backbone interact. energy: -0.165 local terms energy: -196.391805 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -838.905385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.905385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.905385 (E_RNA) where: Base-Base interactions energy: -461.348 where: short stacking energy: -175.066 Base-Backbone interact. energy: -1.225 local terms energy: -214.333228 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -834.962094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.962094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.762094 (E_RNA) where: Base-Base interactions energy: -468.857 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.578 local terms energy: -205.327870 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1159.067474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.067474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.067474 (E_RNA) where: Base-Base interactions energy: -717.807 where: short stacking energy: -271.008 Base-Backbone interact. energy: -1.987 local terms energy: -277.273314 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -70.901 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1054.882116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.882116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.082116 (E_RNA) where: Base-Base interactions energy: -621.911 where: short stacking energy: -246.242 Base-Backbone interact. energy: 0.449 local terms energy: -269.620022 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1073.807017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.807017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.007017 (E_RNA) where: Base-Base interactions energy: -631.224 where: short stacking energy: -231.051 Base-Backbone interact. energy: -2.022 local terms energy: -276.760657 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1008.927419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.927419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.327419 (E_RNA) where: Base-Base interactions energy: -573.619 where: short stacking energy: -248.060 Base-Backbone interact. energy: 1.083 local terms energy: -270.791366 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -70.631 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -958.595761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.595761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.195761 (E_RNA) where: Base-Base interactions energy: -556.443 where: short stacking energy: -228.395 Base-Backbone interact. energy: -0.918 local terms energy: -242.834549 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -61.786 Dist. restrs. and SS energy: -158.400 (S_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: 67 Temperature: 1.150000 Total energy: -917.169661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.169661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.169661 (E_RNA) where: Base-Base interactions energy: -509.125 where: short stacking energy: -204.918 Base-Backbone interact. energy: -1.585 local terms energy: -244.459219 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: -162.000 (S_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: 67 Temperature: 1.200000 Total energy: -907.645898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.645898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.445898 (E_RNA) where: Base-Base interactions energy: -498.346 where: short stacking energy: -197.042 Base-Backbone interact. energy: 0.057 local terms energy: -249.157376 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -874.043325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.043325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.843325 (E_RNA) where: Base-Base interactions energy: -480.854 where: short stacking energy: -192.670 Base-Backbone interact. energy: -1.076 local terms energy: -231.913406 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. 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: -831.733418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.733418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.733418 (E_RNA) where: Base-Base interactions energy: -483.899 where: short stacking energy: -207.438 Base-Backbone interact. energy: 1.377 local terms energy: -187.211546 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -818.370045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.370045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.370045 (E_RNA) where: Base-Base interactions energy: -468.372 where: short stacking energy: -162.556 Base-Backbone interact. energy: 0.246 local terms energy: -188.243738 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: -162.000 (S_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: 68 Temperature: 0.900000 Total energy: -1153.038683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.038683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.038683 (E_RNA) where: Base-Base interactions energy: -709.006 where: short stacking energy: -258.574 Base-Backbone interact. energy: 1.923 local terms energy: -283.956359 where: bonds (distance) C4'-P energy: -62.768 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -68.145 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1060.387715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.387715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.187715 (E_RNA) where: Base-Base interactions energy: -614.076 where: short stacking energy: -251.502 Base-Backbone interact. energy: -1.107 local terms energy: -285.005228 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: -160.200 (S_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: 68 Temperature: 1.000000 Total energy: -1018.148772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.148772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.348772 (E_RNA) where: Base-Base interactions energy: -596.160 where: short stacking energy: -248.841 Base-Backbone interact. energy: 2.975 local terms energy: -261.164079 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: -163.800 (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: 68 Temperature: 1.050000 Total energy: -1061.357856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.357856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.557856 (E_RNA) where: Base-Base interactions energy: -643.685 where: short stacking energy: -254.835 Base-Backbone interact. energy: 4.416 local terms energy: -258.288919 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -963.372287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.372287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.772287 (E_RNA) where: Base-Base interactions energy: -532.781 where: short stacking energy: -233.978 Base-Backbone interact. energy: 0.243 local terms energy: -265.233835 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -66.860 Dist. restrs. and SS energy: -165.600 (S_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: 68 Temperature: 1.150000 Total energy: -901.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.085983 (E_RNA) where: Base-Base interactions energy: -508.472 where: short stacking energy: -210.385 Base-Backbone interact. energy: -0.087 local terms energy: -232.527633 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: -160.200 (S_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: 68 Temperature: 1.200000 Total energy: -908.769085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.769085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.169085 (E_RNA) where: Base-Base interactions energy: -508.427 where: short stacking energy: -199.391 Base-Backbone interact. energy: -0.214 local terms energy: -243.528277 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -865.678940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.678940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.678940 (E_RNA) where: Base-Base interactions energy: -491.154 where: short stacking energy: -192.153 Base-Backbone interact. energy: -0.858 local terms energy: -211.666844 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -861.189277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.189277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.189277 (E_RNA) where: Base-Base interactions energy: -499.183 where: short stacking energy: -195.834 Base-Backbone interact. energy: -0.712 local terms energy: -199.294656 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -809.185027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.185027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.185027 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -182.425 Base-Backbone interact. energy: -0.711 local terms energy: -205.676581 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: -162.000 (S_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: 69 Temperature: 0.900000 Total energy: -1133.241983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.241983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.641983 (E_RNA) where: Base-Base interactions energy: -687.185 where: short stacking energy: -257.751 Base-Backbone interact. energy: -0.805 local terms energy: -279.652373 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1066.948430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.948430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.148430 (E_RNA) where: Base-Base interactions energy: -625.623 where: short stacking energy: -253.540 Base-Backbone interact. energy: -0.955 local terms energy: -276.570619 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1053.263887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.263887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.263887 (E_RNA) where: Base-Base interactions energy: -620.471 where: short stacking energy: -234.963 Base-Backbone interact. energy: -2.093 local terms energy: -268.699782 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: -162.000 (S_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: 69 Temperature: 1.050000 Total energy: -1055.684783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.684783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.684783 (E_RNA) where: Base-Base interactions energy: -641.194 where: short stacking energy: -243.051 Base-Backbone interact. energy: -0.157 local terms energy: -252.334084 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -59.758 Dist. restrs. and SS energy: -162.000 (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: 69 Temperature: 1.100000 Total energy: -942.035562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.035562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.035562 (E_RNA) where: Base-Base interactions energy: -518.007 where: short stacking energy: -207.682 Base-Backbone interact. energy: -2.219 local terms energy: -259.809936 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -62.713 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -915.527568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.527568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.727568 (E_RNA) where: Base-Base interactions energy: -513.350 where: short stacking energy: -203.545 Base-Backbone interact. energy: 0.320 local terms energy: -247.697175 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: -154.800 (S_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: -885.954232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.954232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.754232 (E_RNA) where: Base-Base interactions energy: -503.027 where: short stacking energy: -186.815 Base-Backbone interact. energy: 0.052 local terms energy: -222.779062 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -864.190677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.190677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.390677 (E_RNA) where: Base-Base interactions energy: -480.882 where: short stacking energy: -192.731 Base-Backbone interact. energy: -0.483 local terms energy: -219.025212 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -896.218294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.218294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.418294 (E_RNA) where: Base-Base interactions energy: -492.894 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.976 local terms energy: -238.548166 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: -163.800 (S_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: -820.402404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.402404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.002404 (E_RNA) where: Base-Base interactions energy: -452.646 where: short stacking energy: -168.465 Base-Backbone interact. energy: -1.598 local terms energy: -207.758738 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: -158.400 (S_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: 70 Temperature: 0.900000 Total energy: -1162.503126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.503126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.903126 (E_RNA) where: Base-Base interactions energy: -713.971 where: short stacking energy: -268.296 Base-Backbone interact. energy: 0.493 local terms energy: -283.424830 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -68.367 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1066.551319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.551319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.551319 (E_RNA) where: Base-Base interactions energy: -613.448 where: short stacking energy: -244.455 Base-Backbone interact. energy: -1.183 local terms energy: -289.920410 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1060.731665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.731665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.131665 (E_RNA) where: Base-Base interactions energy: -615.031 where: short stacking energy: -231.980 Base-Backbone interact. energy: -1.216 local terms energy: -278.884436 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: -165.600 (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: 70 Temperature: 1.050000 Total energy: -1033.342465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.342465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.742465 (E_RNA) where: Base-Base interactions energy: -598.054 where: short stacking energy: -233.879 Base-Backbone interact. energy: -0.211 local terms energy: -269.476942 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -923.349483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.349483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.549483 (E_RNA) where: Base-Base interactions energy: -495.522 where: short stacking energy: -204.130 Base-Backbone interact. energy: -1.196 local terms energy: -262.831561 where: bonds (distance) C4'-P energy: -60.960 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -921.800264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.800264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.000264 (E_RNA) where: Base-Base interactions energy: -522.968 where: short stacking energy: -223.606 Base-Backbone interact. energy: 1.486 local terms energy: -245.518545 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: -154.800 (S_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: -899.298246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.298246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.698246 (E_RNA) where: Base-Base interactions energy: -489.733 where: short stacking energy: -200.800 Base-Backbone interact. energy: -0.856 local terms energy: -243.109457 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -869.274018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.274018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.474018 (E_RNA) where: Base-Base interactions energy: -495.796 where: short stacking energy: -205.408 Base-Backbone interact. energy: 1.747 local terms energy: -211.424662 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -930.527080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.527080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.327080 (E_RNA) where: Base-Base interactions energy: -544.426 where: short stacking energy: -219.710 Base-Backbone interact. energy: 0.809 local terms energy: -226.710211 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -821.305825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.305825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.905825 (E_RNA) where: Base-Base interactions energy: -460.533 where: short stacking energy: -189.984 Base-Backbone interact. energy: 0.853 local terms energy: -203.225409 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: -158.400 (S_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: 71 Temperature: 0.900000 Total energy: -1132.093637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.093637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.293637 (E_RNA) where: Base-Base interactions energy: -686.723 where: short stacking energy: -253.056 Base-Backbone interact. energy: -0.338 local terms energy: -281.233276 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1074.129406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.129406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.329406 (E_RNA) where: Base-Base interactions energy: -624.817 where: short stacking energy: -265.070 Base-Backbone interact. energy: -3.420 local terms energy: -282.092957 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1044.201730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.201730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.401730 (E_RNA) where: Base-Base interactions energy: -609.162 where: short stacking energy: -251.429 Base-Backbone interact. energy: -3.020 local terms energy: -268.219787 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: -163.800 (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: 71 Temperature: 1.050000 Total energy: -1008.351205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.351205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.551205 (E_RNA) where: Base-Base interactions energy: -565.615 where: short stacking energy: -237.007 Base-Backbone interact. energy: -2.874 local terms energy: -276.062255 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -67.442 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -963.961177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.961177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.361177 (E_RNA) where: Base-Base interactions energy: -538.030 where: short stacking energy: -228.145 Base-Backbone interact. energy: 0.048 local terms energy: -260.379714 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: -165.600 (S_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: -936.164152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.164152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.564152 (E_RNA) where: Base-Base interactions energy: -504.355 where: short stacking energy: -202.832 Base-Backbone interact. energy: -1.117 local terms energy: -265.092618 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -899.866329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.866329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.266329 (E_RNA) where: Base-Base interactions energy: -507.073 where: short stacking energy: -210.907 Base-Backbone interact. energy: 2.937 local terms energy: -239.130574 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -920.106463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.106463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.706463 (E_RNA) where: Base-Base interactions energy: -532.499 where: short stacking energy: -227.194 Base-Backbone interact. energy: 1.914 local terms energy: -231.121171 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -854.478333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.478333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.678333 (E_RNA) where: Base-Base interactions energy: -495.282 where: short stacking energy: -196.433 Base-Backbone interact. energy: 3.562 local terms energy: -198.957542 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: -163.800 (S_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: -800.742651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.742651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.142651 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.783 local terms energy: -197.653707 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: -165.600 (S_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: 72 Temperature: 0.900000 Total energy: -1139.104788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.104788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.104788 (E_RNA) where: Base-Base interactions energy: -690.373 where: short stacking energy: -249.090 Base-Backbone interact. energy: 0.053 local terms energy: -286.784210 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -66.604 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1077.134930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.134930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.934930 (E_RNA) where: Base-Base interactions energy: -637.112 where: short stacking energy: -262.669 Base-Backbone interact. energy: -0.478 local terms energy: -279.344592 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: -160.200 (S_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: 72 Temperature: 1.000000 Total energy: -1049.988064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.988064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.388064 (E_RNA) where: Base-Base interactions energy: -619.175 where: short stacking energy: -248.848 Base-Backbone interact. energy: -0.788 local terms energy: -264.424970 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: -165.600 (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: 72 Temperature: 1.050000 Total energy: -1032.474455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.474455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.474455 (E_RNA) where: Base-Base interactions energy: -599.130 where: short stacking energy: -235.090 Base-Backbone interact. energy: -5.334 local terms energy: -266.010213 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -940.085682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.085682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.685682 (E_RNA) where: Base-Base interactions energy: -527.670 where: short stacking energy: -220.087 Base-Backbone interact. energy: -2.121 local terms energy: -251.895062 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: -158.400 (S_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: 72 Temperature: 1.150000 Total energy: -917.205404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.205404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.405404 (E_RNA) where: Base-Base interactions energy: -513.369 where: short stacking energy: -221.620 Base-Backbone interact. energy: -2.575 local terms energy: -237.460634 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -959.415742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.415742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.415742 (E_RNA) where: Base-Base interactions energy: -545.360 where: short stacking energy: -222.465 Base-Backbone interact. energy: 0.474 local terms energy: -252.529887 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: -162.000 (S_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: 72 Temperature: 1.250000 Total energy: -873.060343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.060343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.260343 (E_RNA) where: Base-Base interactions energy: -509.209 where: short stacking energy: -220.653 Base-Backbone interact. energy: 3.367 local terms energy: -212.417947 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -832.364998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.364998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.364998 (E_RNA) where: Base-Base interactions energy: -463.646 where: short stacking energy: -182.050 Base-Backbone interact. energy: -1.219 local terms energy: -205.499703 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -825.823003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.823003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.023003 (E_RNA) where: Base-Base interactions energy: -462.658 where: short stacking energy: -188.715 Base-Backbone interact. energy: 1.187 local terms energy: -209.552025 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1119.974341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.974341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.174341 (E_RNA) where: Base-Base interactions energy: -675.923 where: short stacking energy: -252.886 Base-Backbone interact. energy: 4.522 local terms energy: -284.774056 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -67.099 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1062.429588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.429588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.829588 (E_RNA) where: Base-Base interactions energy: -614.959 where: short stacking energy: -258.856 Base-Backbone interact. energy: 1.076 local terms energy: -282.946246 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: -165.600 (S_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: 73 Temperature: 1.000000 Total energy: -1048.657506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.657506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.657506 (E_RNA) where: Base-Base interactions energy: -615.755 where: short stacking energy: -248.066 Base-Backbone interact. energy: -0.341 local terms energy: -270.561656 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: -162.000 (S_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: 73 Temperature: 1.050000 Total energy: -995.601516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.601516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.001516 (E_RNA) where: Base-Base interactions energy: -587.911 where: short stacking energy: -236.422 Base-Backbone interact. energy: 0.325 local terms energy: -242.415321 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -919.407354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.407354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.407354 (E_RNA) where: Base-Base interactions energy: -495.730 where: short stacking energy: -201.982 Base-Backbone interact. energy: -0.188 local terms energy: -261.488974 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -928.136901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.136901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.336901 (E_RNA) where: Base-Base interactions energy: -507.371 where: short stacking energy: -208.373 Base-Backbone interact. energy: 0.824 local terms energy: -257.790506 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -931.428421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.428421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.228421 (E_RNA) where: Base-Base interactions energy: -506.554 where: short stacking energy: -202.200 Base-Backbone interact. energy: -1.066 local terms energy: -263.607766 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: -160.200 (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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -864.454404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.454404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.454404 (E_RNA) where: Base-Base interactions energy: -474.441 where: short stacking energy: -184.595 Base-Backbone interact. energy: -2.141 local terms energy: -225.873382 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -805.977276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.977276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.977276 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -159.131 Base-Backbone interact. energy: -1.170 local terms energy: -206.838728 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -834.157876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.157876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.557876 (E_RNA) where: Base-Base interactions energy: -482.760 where: short stacking energy: -184.283 Base-Backbone interact. energy: -1.269 local terms energy: -202.528761 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: -147.600 (S_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: 74 Temperature: 0.900000 Total energy: -1132.427465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.427465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.827465 (E_RNA) where: Base-Base interactions energy: -681.959 where: short stacking energy: -251.354 Base-Backbone interact. energy: -0.604 local terms energy: -284.264900 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -69.913 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1077.659816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.659816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.859816 (E_RNA) where: Base-Base interactions energy: -635.750 where: short stacking energy: -254.759 Base-Backbone interact. energy: -0.561 local terms energy: -277.548474 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1021.215070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.215070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.215070 (E_RNA) where: Base-Base interactions energy: -592.181 where: short stacking energy: -254.309 Base-Backbone interact. energy: -0.806 local terms energy: -266.228879 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: -162.000 (S_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: -1013.956557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.956557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.356557 (E_RNA) where: Base-Base interactions energy: -602.060 where: short stacking energy: -237.898 Base-Backbone interact. energy: 2.469 local terms energy: -248.765002 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -946.172834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.172834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.972834 (E_RNA) where: Base-Base interactions energy: -508.613 where: short stacking energy: -215.709 Base-Backbone interact. energy: 0.267 local terms energy: -277.627056 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -63.949 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: -160.200 (S_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: -916.489213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.489213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.889213 (E_RNA) where: Base-Base interactions energy: -505.560 where: short stacking energy: -205.258 Base-Backbone interact. energy: -0.617 local terms energy: -244.712179 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -962.630852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.630852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.830852 (E_RNA) where: Base-Base interactions energy: -548.213 where: short stacking energy: -223.504 Base-Backbone interact. energy: -1.562 local terms energy: -249.055964 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -838.299283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.299283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.499283 (E_RNA) where: Base-Base interactions energy: -463.042 where: short stacking energy: -202.262 Base-Backbone interact. energy: -0.084 local terms energy: -220.373245 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -825.105950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.105950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.705950 (E_RNA) where: Base-Base interactions energy: -454.175 where: short stacking energy: -179.507 Base-Backbone interact. energy: -1.132 local terms energy: -211.399049 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -832.852110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.852110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.852110 (E_RNA) where: Base-Base interactions energy: -466.931 where: short stacking energy: -184.151 Base-Backbone interact. energy: 1.663 local terms energy: -214.583456 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -153.000 (S_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: 75 Temperature: 0.900000 Total energy: -1122.653713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.653713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.853713 (E_RNA) where: Base-Base interactions energy: -678.158 where: short stacking energy: -268.369 Base-Backbone interact. energy: -1.572 local terms energy: -279.124009 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1092.864616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.864616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.064616 (E_RNA) where: Base-Base interactions energy: -642.782 where: short stacking energy: -253.785 Base-Backbone interact. energy: -0.574 local terms energy: -285.708170 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1028.983036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.983036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.183036 (E_RNA) where: Base-Base interactions energy: -601.359 where: short stacking energy: -239.084 Base-Backbone interact. energy: -0.781 local terms energy: -263.042615 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -983.537142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.537142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.737142 (E_RNA) where: Base-Base interactions energy: -552.686 where: short stacking energy: -223.632 Base-Backbone interact. energy: -0.585 local terms energy: -266.466266 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -991.650971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.650971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.050971 (E_RNA) where: Base-Base interactions energy: -558.107 where: short stacking energy: -211.921 Base-Backbone interact. energy: -2.477 local terms energy: -265.466985 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: -165.600 (S_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: 75 Temperature: 1.150000 Total energy: -964.808426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.808426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.208426 (E_RNA) where: Base-Base interactions energy: -544.168 where: short stacking energy: -211.738 Base-Backbone interact. energy: -0.623 local terms energy: -254.417908 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -890.922235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.922235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.522235 (E_RNA) where: Base-Base interactions energy: -482.382 where: short stacking energy: -196.615 Base-Backbone interact. energy: -1.265 local terms energy: -248.875857 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -861.861107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.861107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.461107 (E_RNA) where: Base-Base interactions energy: -473.134 where: short stacking energy: -192.183 Base-Backbone interact. energy: -3.189 local terms energy: -227.138034 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -846.319414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.319414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.519414 (E_RNA) where: Base-Base interactions energy: -487.721 where: short stacking energy: -178.235 Base-Backbone interact. energy: 0.734 local terms energy: -195.532171 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: -163.800 (S_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: 75 Temperature: 1.350000 Total energy: -842.418944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.418944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.218944 (E_RNA) where: Base-Base interactions energy: -462.174 where: short stacking energy: -176.736 Base-Backbone interact. energy: -0.902 local terms energy: -228.142356 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1145.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.828770 (E_RNA) where: Base-Base interactions energy: -687.840 where: short stacking energy: -265.901 Base-Backbone interact. energy: -4.057 local terms energy: -287.932004 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -67.347 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1099.613085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.613085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.813085 (E_RNA) where: Base-Base interactions energy: -645.317 where: short stacking energy: -258.902 Base-Backbone interact. energy: 5.133 local terms energy: -295.628801 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -67.570 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -991.332131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.332131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.532131 (E_RNA) where: Base-Base interactions energy: -563.226 where: short stacking energy: -228.849 Base-Backbone interact. energy: -2.005 local terms energy: -262.301435 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: -163.800 (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: 76 Temperature: 1.050000 Total energy: -1020.563350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.563350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.963350 (E_RNA) where: Base-Base interactions energy: -606.033 where: short stacking energy: -228.778 Base-Backbone interact. energy: -0.442 local terms energy: -248.488889 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1002.314582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.314582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.714582 (E_RNA) where: Base-Base interactions energy: -566.149 where: short stacking energy: -235.078 Base-Backbone interact. energy: 1.917 local terms energy: -272.482570 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: -165.600 (S_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: 76 Temperature: 1.150000 Total energy: -986.484015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.484015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.884015 (E_RNA) where: Base-Base interactions energy: -567.565 where: short stacking energy: -223.095 Base-Backbone interact. energy: -0.338 local terms energy: -252.981574 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -876.626296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.626296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.826296 (E_RNA) where: Base-Base interactions energy: -498.048 where: short stacking energy: -196.878 Base-Backbone interact. energy: -0.567 local terms energy: -223.211517 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -880.884581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.884581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.084581 (E_RNA) where: Base-Base interactions energy: -493.116 where: short stacking energy: -193.767 Base-Backbone interact. energy: -0.067 local terms energy: -223.902519 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -826.035911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.035911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.435911 (E_RNA) where: Base-Base interactions energy: -462.221 where: short stacking energy: -195.711 Base-Backbone interact. energy: -0.244 local terms energy: -206.970838 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -850.088575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.088575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.688575 (E_RNA) where: Base-Base interactions energy: -484.138 where: short stacking energy: -186.192 Base-Backbone interact. energy: 0.047 local terms energy: -207.598181 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: -158.400 (S_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: 77 Temperature: 0.900000 Total energy: -1165.472234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.472234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.672234 (E_RNA) where: Base-Base interactions energy: -708.288 where: short stacking energy: -265.875 Base-Backbone interact. energy: -2.687 local terms energy: -290.697997 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1074.461290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.461290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.661290 (E_RNA) where: Base-Base interactions energy: -627.265 where: short stacking energy: -265.866 Base-Backbone interact. energy: 5.953 local terms energy: -289.349679 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -64.492 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -997.832937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.832937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.032937 (E_RNA) where: Base-Base interactions energy: -555.649 where: short stacking energy: -231.346 Base-Backbone interact. energy: -0.987 local terms energy: -277.396822 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1027.507086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.507086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.507086 (E_RNA) where: Base-Base interactions energy: -582.462 where: short stacking energy: -224.580 Base-Backbone interact. energy: -1.482 local terms energy: -281.563126 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -993.520692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.520692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.520692 (E_RNA) where: Base-Base interactions energy: -599.180 where: short stacking energy: -222.074 Base-Backbone interact. energy: 0.279 local terms energy: -232.620160 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -959.494571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.494571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.494571 (E_RNA) where: Base-Base interactions energy: -575.018 where: short stacking energy: -212.797 Base-Backbone interact. energy: 0.083 local terms energy: -222.558830 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: -162.000 (S_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: 77 Temperature: 1.200000 Total energy: -872.762846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.762846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.962846 (E_RNA) where: Base-Base interactions energy: -478.762 where: short stacking energy: -208.721 Base-Backbone interact. energy: -0.108 local terms energy: -239.092786 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -900.888941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.888941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.888941 (E_RNA) where: Base-Base interactions energy: -503.649 where: short stacking energy: -213.198 Base-Backbone interact. energy: 4.946 local terms energy: -240.185764 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: -162.000 (S_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: -828.142830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.142830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.342830 (E_RNA) where: Base-Base interactions energy: -455.448 where: short stacking energy: -191.622 Base-Backbone interact. energy: 1.614 local terms energy: -219.509114 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -848.747185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.747185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.547185 (E_RNA) where: Base-Base interactions energy: -459.742 where: short stacking energy: -180.572 Base-Backbone interact. energy: 1.259 local terms energy: -230.064124 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1160.362196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.362196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.762196 (E_RNA) where: Base-Base interactions energy: -698.084 where: short stacking energy: -267.860 Base-Backbone interact. energy: -1.958 local terms energy: -294.720361 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -62.830 flat angles C4'-P-C4' energy: -63.519 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1083.308652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.308652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.708652 (E_RNA) where: Base-Base interactions energy: -641.105 where: short stacking energy: -258.298 Base-Backbone interact. energy: 4.273 local terms energy: -280.876331 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: -165.600 (S_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: 78 Temperature: 1.000000 Total energy: -1040.217860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.217860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.217860 (E_RNA) where: Base-Base interactions energy: -594.797 where: short stacking energy: -244.114 Base-Backbone interact. energy: -1.720 local terms energy: -281.700554 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -73.329 Dist. restrs. and SS energy: -162.000 (S_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: 78 Temperature: 1.050000 Total energy: -964.469982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.469982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.669982 (E_RNA) where: Base-Base interactions energy: -561.023 where: short stacking energy: -237.033 Base-Backbone interact. energy: 0.470 local terms energy: -240.116352 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: -163.800 (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: 78 Temperature: 1.100000 Total energy: -1008.316419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.316419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.316419 (E_RNA) where: Base-Base interactions energy: -596.729 where: short stacking energy: -225.558 Base-Backbone interact. energy: 0.885 local terms energy: -250.472368 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -943.712084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.712084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.912084 (E_RNA) where: Base-Base interactions energy: -545.384 where: short stacking energy: -230.156 Base-Backbone interact. energy: -0.363 local terms energy: -243.165271 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: -154.800 (S_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: 78 Temperature: 1.200000 Total energy: -890.244525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.244525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.044525 (E_RNA) where: Base-Base interactions energy: -490.021 where: short stacking energy: -195.028 Base-Backbone interact. energy: -1.502 local terms energy: -238.521346 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -873.284745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.284745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.084745 (E_RNA) where: Base-Base interactions energy: -496.461 where: short stacking energy: -206.369 Base-Backbone interact. energy: -0.910 local terms energy: -224.713710 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -56.646 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -825.479701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.479701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.279701 (E_RNA) where: Base-Base interactions energy: -450.321 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.908 local terms energy: -214.050002 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -814.888775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.888775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.888775 (E_RNA) where: Base-Base interactions energy: -456.721 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.963 local terms energy: -195.204727 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: -162.000 (S_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: 79 Temperature: 0.900000 Total energy: -1147.519982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.519982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.719982 (E_RNA) where: Base-Base interactions energy: -687.906 where: short stacking energy: -262.677 Base-Backbone interact. energy: -1.398 local terms energy: -294.415624 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1045.076615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.076615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.276615 (E_RNA) where: Base-Base interactions energy: -603.612 where: short stacking energy: -251.526 Base-Backbone interact. energy: 5.073 local terms energy: -282.737653 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -65.827 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1033.763105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.763105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.163105 (E_RNA) where: Base-Base interactions energy: -589.758 where: short stacking energy: -237.166 Base-Backbone interact. energy: -1.168 local terms energy: -277.236622 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -76.795 Dist. restrs. and SS energy: -165.600 (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: 79 Temperature: 1.050000 Total energy: -1036.895409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.895409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.895409 (E_RNA) where: Base-Base interactions energy: -613.254 where: short stacking energy: -229.620 Base-Backbone interact. energy: -2.611 local terms energy: -259.030808 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: -162.000 (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: 79 Temperature: 1.100000 Total energy: -933.768681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.768681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.368681 (E_RNA) where: Base-Base interactions energy: -533.137 where: short stacking energy: -208.046 Base-Backbone interact. energy: -1.426 local terms energy: -240.805062 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: -158.400 (S_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: 79 Temperature: 1.150000 Total energy: -945.199485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.199485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.399485 (E_RNA) where: Base-Base interactions energy: -525.399 where: short stacking energy: -217.573 Base-Backbone interact. energy: 0.583 local terms energy: -256.583224 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -58.378 Dist. restrs. and SS energy: -163.800 (S_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: 79 Temperature: 1.200000 Total energy: -917.556876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.556876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.756876 (E_RNA) where: Base-Base interactions energy: -526.283 where: short stacking energy: -216.836 Base-Backbone interact. energy: -0.873 local terms energy: -226.601770 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -881.585725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.585725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.585725 (E_RNA) where: Base-Base interactions energy: -495.193 where: short stacking energy: -193.186 Base-Backbone interact. energy: -0.899 local terms energy: -223.493335 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -871.802665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.802665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.802665 (E_RNA) where: Base-Base interactions energy: -489.878 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.788 local terms energy: -228.136054 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -811.015621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.015621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.815621 (E_RNA) where: Base-Base interactions energy: -456.366 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.873 local terms energy: -202.576281 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1142.680510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.680510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.880510 (E_RNA) where: Base-Base interactions energy: -682.671 where: short stacking energy: -266.286 Base-Backbone interact. energy: -1.331 local terms energy: -294.878166 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1054.310495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.310495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.310495 (E_RNA) where: Base-Base interactions energy: -609.422 where: short stacking energy: -245.312 Base-Backbone interact. energy: -0.138 local terms energy: -282.750466 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1040.687688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.687688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.287688 (E_RNA) where: Base-Base interactions energy: -615.820 where: short stacking energy: -233.921 Base-Backbone interact. energy: -0.636 local terms energy: -265.831842 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1013.882340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.882340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.082340 (E_RNA) where: Base-Base interactions energy: -585.906 where: short stacking energy: -237.336 Base-Backbone interact. energy: -1.771 local terms energy: -262.404575 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -959.775667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.775667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.575667 (E_RNA) where: Base-Base interactions energy: -547.891 where: short stacking energy: -212.565 Base-Backbone interact. energy: -1.650 local terms energy: -250.034955 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: -160.200 (S_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: 80 Temperature: 1.150000 Total energy: -924.921398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.921398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.921398 (E_RNA) where: Base-Base interactions energy: -522.313 where: short stacking energy: -216.252 Base-Backbone interact. energy: 0.607 local terms energy: -241.215088 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: -162.000 (S_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: 80 Temperature: 1.200000 Total energy: -907.935418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.935418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.535418 (E_RNA) where: Base-Base interactions energy: -509.772 where: short stacking energy: -205.023 Base-Backbone interact. energy: 1.993 local terms energy: -241.755872 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -871.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.524934 (E_RNA) where: Base-Base interactions energy: -479.301 where: short stacking energy: -193.336 Base-Backbone interact. energy: -1.281 local terms energy: -226.943005 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -838.932917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.932917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.132917 (E_RNA) where: Base-Base interactions energy: -467.986 where: short stacking energy: -197.513 Base-Backbone interact. energy: -1.408 local terms energy: -214.738487 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -827.311615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.311615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.311615 (E_RNA) where: Base-Base interactions energy: -457.521 where: short stacking energy: -177.945 Base-Backbone interact. energy: -0.142 local terms energy: -207.647845 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: -162.000 (S_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: 81 Temperature: 0.900000 Total energy: -1126.680340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.680340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.080340 (E_RNA) where: Base-Base interactions energy: -691.316 where: short stacking energy: -268.428 Base-Backbone interact. energy: -1.554 local terms energy: -268.210193 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1070.411413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.411413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.811413 (E_RNA) where: Base-Base interactions energy: -616.668 where: short stacking energy: -248.095 Base-Backbone interact. energy: -0.642 local terms energy: -287.501837 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1050.168929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.168929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.368929 (E_RNA) where: Base-Base interactions energy: -604.872 where: short stacking energy: -230.447 Base-Backbone interact. energy: -0.060 local terms energy: -281.436268 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1026.650997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.650997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.850997 (E_RNA) where: Base-Base interactions energy: -576.877 where: short stacking energy: -243.884 Base-Backbone interact. energy: -1.306 local terms energy: -284.667590 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -951.583698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.583698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.583698 (E_RNA) where: Base-Base interactions energy: -533.935 where: short stacking energy: -232.432 Base-Backbone interact. energy: -1.040 local terms energy: -254.607974 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -925.121779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.121779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.321779 (E_RNA) where: Base-Base interactions energy: -492.921 where: short stacking energy: -212.137 Base-Backbone interact. energy: -1.431 local terms energy: -266.969369 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: -163.800 (S_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: 81 Temperature: 1.200000 Total energy: -920.351722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.351722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.351722 (E_RNA) where: Base-Base interactions energy: -514.102 where: short stacking energy: -211.631 Base-Backbone interact. energy: 5.392 local terms energy: -249.642480 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -56.809 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: -162.000 (S_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: 81 Temperature: 1.250000 Total energy: -861.910685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.910685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.910685 (E_RNA) where: Base-Base interactions energy: -466.451 where: short stacking energy: -185.542 Base-Backbone interact. energy: 0.646 local terms energy: -234.105650 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: -162.000 (S_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: 81 Temperature: 1.300000 Total energy: -864.037556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.037556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.637556 (E_RNA) where: Base-Base interactions energy: -486.025 where: short stacking energy: -191.533 Base-Backbone interact. energy: -1.952 local terms energy: -217.660577 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -785.609729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.609729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.609729 (E_RNA) where: Base-Base interactions energy: -449.239 where: short stacking energy: -160.338 Base-Backbone interact. energy: -1.125 local terms energy: -182.245640 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: -153.000 (S_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: 82 Temperature: 0.900000 Total energy: -1135.805081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.805081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.205081 (E_RNA) where: Base-Base interactions energy: -688.072 where: short stacking energy: -255.580 Base-Backbone interact. energy: 4.196 local terms energy: -286.329080 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -71.702 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1075.802505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.802505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.202505 (E_RNA) where: Base-Base interactions energy: -623.218 where: short stacking energy: -242.690 Base-Backbone interact. energy: -1.314 local terms energy: -285.670038 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -68.407 Dist. restrs. and SS energy: -165.600 (S_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: 82 Temperature: 1.000000 Total energy: -1041.398262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.398262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.598262 (E_RNA) where: Base-Base interactions energy: -593.083 where: short stacking energy: -251.450 Base-Backbone interact. energy: -1.381 local terms energy: -283.133706 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1011.454115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.454115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.254115 (E_RNA) where: Base-Base interactions energy: -575.712 where: short stacking energy: -228.365 Base-Backbone interact. energy: -0.871 local terms energy: -274.670310 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -929.383274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.383274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.583274 (E_RNA) where: Base-Base interactions energy: -512.949 where: short stacking energy: -214.414 Base-Backbone interact. energy: -0.113 local terms energy: -252.521920 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -896.900658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.900658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.900658 (E_RNA) where: Base-Base interactions energy: -513.791 where: short stacking energy: -204.176 Base-Backbone interact. energy: -0.568 local terms energy: -220.542082 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: -162.000 (S_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: 82 Temperature: 1.200000 Total energy: -908.794230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.794230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.594230 (E_RNA) where: Base-Base interactions energy: -504.198 where: short stacking energy: -211.545 Base-Backbone interact. energy: -0.937 local terms energy: -243.459773 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: -160.200 (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: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -885.127913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.127913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.727913 (E_RNA) where: Base-Base interactions energy: -510.521 where: short stacking energy: -202.113 Base-Backbone interact. energy: -1.135 local terms energy: -215.072079 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -851.510882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.510882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.910882 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -189.782 Base-Backbone interact. energy: -1.172 local terms energy: -244.527048 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -802.853411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.853411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.253411 (E_RNA) where: Base-Base interactions energy: -444.439 where: short stacking energy: -167.279 Base-Backbone interact. energy: -2.139 local terms energy: -199.675139 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: -156.600 (S_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: 83 Temperature: 0.900000 Total energy: -1136.749888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.749888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.949888 (E_RNA) where: Base-Base interactions energy: -691.679 where: short stacking energy: -263.484 Base-Backbone interact. energy: -1.442 local terms energy: -279.828428 where: bonds (distance) C4'-P energy: -59.183 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -65.919 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1055.990075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.990075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.390075 (E_RNA) where: Base-Base interactions energy: -609.265 where: short stacking energy: -250.141 Base-Backbone interact. energy: -0.391 local terms energy: -280.734311 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -72.977 Dist. restrs. and SS energy: -165.600 (S_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: 83 Temperature: 1.000000 Total energy: -1078.858299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.858299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.258299 (E_RNA) where: Base-Base interactions energy: -630.385 where: short stacking energy: -252.274 Base-Backbone interact. energy: -2.253 local terms energy: -280.620328 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1028.010328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.010328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.210328 (E_RNA) where: Base-Base interactions energy: -603.767 where: short stacking energy: -224.458 Base-Backbone interact. energy: 3.657 local terms energy: -264.100369 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -928.587741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.587741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.787741 (E_RNA) where: Base-Base interactions energy: -538.418 where: short stacking energy: -213.894 Base-Backbone interact. energy: 1.595 local terms energy: -227.964808 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -906.328454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.328454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.328454 (E_RNA) where: Base-Base interactions energy: -500.993 where: short stacking energy: -214.345 Base-Backbone interact. energy: -1.922 local terms energy: -241.413725 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: -162.000 (S_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: 83 Temperature: 1.200000 Total energy: -889.323601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.323601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.523601 (E_RNA) where: Base-Base interactions energy: -494.617 where: short stacking energy: -205.045 Base-Backbone interact. energy: -3.498 local terms energy: -227.408758 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -875.701923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.701923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.901923 (E_RNA) where: Base-Base interactions energy: -474.974 where: short stacking energy: -198.861 Base-Backbone interact. energy: -0.452 local terms energy: -236.475688 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -846.745019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.745019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.545019 (E_RNA) where: Base-Base interactions energy: -478.620 where: short stacking energy: -190.245 Base-Backbone interact. energy: -1.247 local terms energy: -206.677696 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -804.392466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.392466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.792466 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -163.964 Base-Backbone interact. energy: 1.175 local terms energy: -215.827868 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: -156.600 (S_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: 84 Temperature: 0.900000 Total energy: -1127.366089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.366089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.766089 (E_RNA) where: Base-Base interactions energy: -671.434 where: short stacking energy: -253.750 Base-Backbone interact. energy: -1.270 local terms energy: -289.061717 where: bonds (distance) C4'-P energy: -62.909 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -70.803 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1083.574472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.574472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.974472 (E_RNA) where: Base-Base interactions energy: -625.864 where: short stacking energy: -263.177 Base-Backbone interact. energy: -1.102 local terms energy: -291.008361 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: -165.600 (S_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: 84 Temperature: 1.000000 Total energy: -1060.991293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.991293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.391293 (E_RNA) where: Base-Base interactions energy: -629.420 where: short stacking energy: -234.896 Base-Backbone interact. energy: 0.851 local terms energy: -266.822217 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -985.105860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.105860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.105860 (E_RNA) where: Base-Base interactions energy: -551.879 where: short stacking energy: -256.975 Base-Backbone interact. energy: -0.683 local terms energy: -270.543543 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: -162.000 (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: 84 Temperature: 1.100000 Total energy: -951.283553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.283553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.683553 (E_RNA) where: Base-Base interactions energy: -539.582 where: short stacking energy: -194.625 Base-Backbone interact. energy: -1.476 local terms energy: -253.625113 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: -156.600 (S_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: 84 Temperature: 1.150000 Total energy: -915.568200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.568200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.368200 (E_RNA) where: Base-Base interactions energy: -512.025 where: short stacking energy: -222.184 Base-Backbone interact. energy: -1.111 local terms energy: -242.233039 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: -160.200 (S_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: 84 Temperature: 1.200000 Total energy: -923.028282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.028282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.028282 (E_RNA) where: Base-Base interactions energy: -524.396 where: short stacking energy: -228.627 Base-Backbone interact. energy: -0.274 local terms energy: -236.358714 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: -162.000 (S_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: 84 Temperature: 1.250000 Total energy: -877.042235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.042235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.042235 (E_RNA) where: Base-Base interactions energy: -471.636 where: short stacking energy: -185.874 Base-Backbone interact. energy: -1.302 local terms energy: -242.103590 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: -162.000 (S_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: 84 Temperature: 1.300000 Total energy: -841.519501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.519501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.919501 (E_RNA) where: Base-Base interactions energy: -459.950 where: short stacking energy: -182.567 Base-Backbone interact. energy: -0.378 local terms energy: -215.591657 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -828.248001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.248001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.248001 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.869 local terms energy: -233.551884 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: -153.000 (S_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: 85 Temperature: 0.900000 Total energy: -1138.966156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.966156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.366156 (E_RNA) where: Base-Base interactions energy: -687.542 where: short stacking energy: -270.520 Base-Backbone interact. energy: -0.312 local terms energy: -285.512291 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -70.714 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1076.475001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.475001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.875001 (E_RNA) where: Base-Base interactions energy: -639.200 where: short stacking energy: -255.385 Base-Backbone interact. energy: -0.396 local terms energy: -271.279274 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: -165.600 (S_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: 85 Temperature: 1.000000 Total energy: -1055.235286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.235286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.635286 (E_RNA) where: Base-Base interactions energy: -596.164 where: short stacking energy: -249.024 Base-Backbone interact. energy: 0.321 local terms energy: -293.792751 where: bonds (distance) C4'-P energy: -58.563 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -963.745065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.745065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.945065 (E_RNA) where: Base-Base interactions energy: -538.993 where: short stacking energy: -218.708 Base-Backbone interact. energy: -0.323 local terms energy: -260.629386 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -966.991690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.991690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.991690 (E_RNA) where: Base-Base interactions energy: -522.927 where: short stacking energy: -232.031 Base-Backbone interact. energy: -0.476 local terms energy: -281.589006 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -68.048 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -930.076953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.076953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.076953 (E_RNA) where: Base-Base interactions energy: -527.860 where: short stacking energy: -218.710 Base-Backbone interact. energy: -1.607 local terms energy: -238.609916 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -67.794 Dist. restrs. and SS energy: -162.000 (S_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: 85 Temperature: 1.200000 Total energy: -902.262084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.262084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.262084 (E_RNA) where: Base-Base interactions energy: -503.531 where: short stacking energy: -211.092 Base-Backbone interact. energy: -1.011 local terms energy: -235.719900 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: -162.000 (S_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: 85 Temperature: 1.250000 Total energy: -884.133712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.133712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.133712 (E_RNA) where: Base-Base interactions energy: -491.635 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.939 local terms energy: -229.559432 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -819.494827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.494827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.694827 (E_RNA) where: Base-Base interactions energy: -463.046 where: short stacking energy: -174.206 Base-Backbone interact. energy: -1.388 local terms energy: -191.261440 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -815.848530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.848530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.048530 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -174.269 Base-Backbone interact. energy: -2.580 local terms energy: -216.576301 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1131.772418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.772418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.772418 (E_RNA) where: Base-Base interactions energy: -668.290 where: short stacking energy: -263.814 Base-Backbone interact. energy: -1.498 local terms energy: -299.985272 where: bonds (distance) C4'-P energy: -65.725 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1089.265953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.265953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.665953 (E_RNA) where: Base-Base interactions energy: -639.980 where: short stacking energy: -247.373 Base-Backbone interact. energy: 0.835 local terms energy: -284.520412 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -979.466418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.466418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.266418 (E_RNA) where: Base-Base interactions energy: -558.125 where: short stacking energy: -230.902 Base-Backbone interact. energy: -1.542 local terms energy: -259.599515 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -60.180 Dist. restrs. and SS energy: -160.200 (S_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: 86 Temperature: 1.050000 Total energy: -1029.919661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.919661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.119661 (E_RNA) where: Base-Base interactions energy: -598.096 where: short stacking energy: -241.062 Base-Backbone interact. energy: 1.117 local terms energy: -269.141298 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -968.810318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.810318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.410318 (E_RNA) where: Base-Base interactions energy: -551.829 where: short stacking energy: -242.753 Base-Backbone interact. energy: -1.161 local terms energy: -257.420233 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: -158.400 (S_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: 86 Temperature: 1.150000 Total energy: -939.867085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.867085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.267085 (E_RNA) where: Base-Base interactions energy: -515.130 where: short stacking energy: -194.442 Base-Backbone interact. energy: 1.978 local terms energy: -261.115422 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -57.663 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -916.262996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.262996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.062996 (E_RNA) where: Base-Base interactions energy: -508.167 where: short stacking energy: -226.928 Base-Backbone interact. energy: -0.959 local terms energy: -246.936836 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -872.629276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.629276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.429276 (E_RNA) where: Base-Base interactions energy: -492.840 where: short stacking energy: -186.873 Base-Backbone interact. energy: 0.611 local terms energy: -220.199524 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -828.529843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.529843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.729843 (E_RNA) where: Base-Base interactions energy: -463.921 where: short stacking energy: -165.179 Base-Backbone interact. energy: 0.401 local terms energy: -210.209803 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -790.365341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.365341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.165341 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -179.132 Base-Backbone interact. energy: -1.084 local terms energy: -190.887893 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1150.436453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.436453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.636453 (E_RNA) where: Base-Base interactions energy: -699.224 where: short stacking energy: -275.893 Base-Backbone interact. energy: -0.974 local terms energy: -286.438759 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1081.923146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.923146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.323146 (E_RNA) where: Base-Base interactions energy: -633.348 where: short stacking energy: -249.532 Base-Backbone interact. energy: 1.418 local terms energy: -284.393804 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -69.318 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -976.135178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.135178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.335178 (E_RNA) where: Base-Base interactions energy: -549.376 where: short stacking energy: -211.416 Base-Backbone interact. energy: 0.841 local terms energy: -263.800292 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1030.923701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.923701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.123701 (E_RNA) where: Base-Base interactions energy: -589.648 where: short stacking energy: -263.886 Base-Backbone interact. energy: -0.730 local terms energy: -276.745461 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -74.039 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -990.220066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.220066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.420066 (E_RNA) where: Base-Base interactions energy: -565.735 where: short stacking energy: -253.773 Base-Backbone interact. energy: -1.234 local terms energy: -259.451300 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -942.428911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.428911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.028911 (E_RNA) where: Base-Base interactions energy: -542.320 where: short stacking energy: -212.700 Base-Backbone interact. energy: -1.972 local terms energy: -239.736625 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -897.052494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.052494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.052494 (E_RNA) where: Base-Base interactions energy: -494.544 where: short stacking energy: -210.429 Base-Backbone interact. energy: 2.177 local terms energy: -242.685568 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -57.663 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: -162.000 (S_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: 87 Temperature: 1.250000 Total energy: -865.774099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.774099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.174099 (E_RNA) where: Base-Base interactions energy: -484.439 where: short stacking energy: -192.075 Base-Backbone interact. energy: 2.107 local terms energy: -217.841926 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: -165.600 (S_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: 87 Temperature: 1.300000 Total energy: -837.486681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.486681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.686681 (E_RNA) where: Base-Base interactions energy: -466.329 where: short stacking energy: -181.658 Base-Backbone interact. energy: -0.695 local terms energy: -206.662722 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -842.327127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.327127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.127127 (E_RNA) where: Base-Base interactions energy: -461.336 where: short stacking energy: -180.314 Base-Backbone interact. energy: -0.588 local terms energy: -229.202497 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1136.796580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.796580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.996580 (E_RNA) where: Base-Base interactions energy: -702.602 where: short stacking energy: -268.118 Base-Backbone interact. energy: -1.721 local terms energy: -268.674212 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1105.235907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.235907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.635907 (E_RNA) where: Base-Base interactions energy: -654.442 where: short stacking energy: -255.512 Base-Backbone interact. energy: -0.063 local terms energy: -285.130430 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: -165.600 (S_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: 88 Temperature: 1.000000 Total energy: -1045.077163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.077163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.877163 (E_RNA) where: Base-Base interactions energy: -609.212 where: short stacking energy: -243.384 Base-Backbone interact. energy: 0.023 local terms energy: -275.688591 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: -160.200 (S_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: 88 Temperature: 1.050000 Total energy: -984.776065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.776065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.776065 (E_RNA) where: Base-Base interactions energy: -553.994 where: short stacking energy: -228.033 Base-Backbone interact. energy: -2.246 local terms energy: -266.536311 where: bonds (distance) C4'-P energy: -63.073 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: -162.000 (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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -985.590842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.590842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.590842 (E_RNA) where: Base-Base interactions energy: -568.054 where: short stacking energy: -222.801 Base-Backbone interact. energy: -0.037 local terms energy: -255.500037 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -65.451 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -966.929470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.929470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.329470 (E_RNA) where: Base-Base interactions energy: -551.138 where: short stacking energy: -241.381 Base-Backbone interact. energy: 1.630 local terms energy: -251.821814 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -902.174467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.174467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.974467 (E_RNA) where: Base-Base interactions energy: -499.400 where: short stacking energy: -214.494 Base-Backbone interact. energy: 4.633 local terms energy: -247.206927 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: -160.200 (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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -850.455069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.455069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.455069 (E_RNA) where: Base-Base interactions energy: -482.922 where: short stacking energy: -185.090 Base-Backbone interact. energy: -0.320 local terms energy: -205.212825 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -868.769730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.769730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.969730 (E_RNA) where: Base-Base interactions energy: -496.097 where: short stacking energy: -208.088 Base-Backbone interact. energy: 0.467 local terms energy: -218.339435 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -154.800 (S_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: -824.824659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.824659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.424659 (E_RNA) where: Base-Base interactions energy: -445.226 where: short stacking energy: -174.693 Base-Backbone interact. energy: -1.162 local terms energy: -229.036103 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: -149.400 (S_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: 89 Temperature: 0.900000 Total energy: -1148.745983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.745983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.945983 (E_RNA) where: Base-Base interactions energy: -705.252 where: short stacking energy: -261.575 Base-Backbone interact. energy: -0.703 local terms energy: -278.991303 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -58.267 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -68.814 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1085.944505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.944505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.344505 (E_RNA) where: Base-Base interactions energy: -636.694 where: short stacking energy: -256.467 Base-Backbone interact. energy: 0.339 local terms energy: -283.988684 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -67.750 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: -165.600 (S_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: 89 Temperature: 1.000000 Total energy: -1038.218655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.218655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.618655 (E_RNA) where: Base-Base interactions energy: -613.814 where: short stacking energy: -244.421 Base-Backbone interact. energy: -3.196 local terms energy: -255.608434 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -981.013011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.013011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.213011 (E_RNA) where: Base-Base interactions energy: -550.804 where: short stacking energy: -231.143 Base-Backbone interact. energy: -1.709 local terms energy: -264.700085 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -66.483 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -950.425499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.425499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.825499 (E_RNA) where: Base-Base interactions energy: -556.765 where: short stacking energy: -219.364 Base-Backbone interact. energy: -1.432 local terms energy: -235.628516 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: -156.600 (S_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: 89 Temperature: 1.150000 Total energy: -939.493276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.493276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.693276 (E_RNA) where: Base-Base interactions energy: -524.092 where: short stacking energy: -208.777 Base-Backbone interact. energy: -1.851 local terms energy: -258.749808 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: -154.800 (S_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: 89 Temperature: 1.200000 Total energy: -899.267303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.267303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.467303 (E_RNA) where: Base-Base interactions energy: -488.920 where: short stacking energy: -191.254 Base-Backbone interact. energy: -0.787 local terms energy: -245.760509 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -874.500557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.500557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.700557 (E_RNA) where: Base-Base interactions energy: -507.623 where: short stacking energy: -204.964 Base-Backbone interact. energy: 0.473 local terms energy: -203.550887 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -835.523953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.523953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.723953 (E_RNA) where: Base-Base interactions energy: -474.344 where: short stacking energy: -178.409 Base-Backbone interact. energy: 2.076 local terms energy: -199.455417 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: -163.800 (S_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: -800.789570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.789570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.389570 (E_RNA) where: Base-Base interactions energy: -449.367 where: short stacking energy: -176.192 Base-Backbone interact. energy: -0.422 local terms energy: -210.601476 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: -140.400 (S_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: 90 Temperature: 0.900000 Total energy: -1139.634963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.634963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.034963 (E_RNA) where: Base-Base interactions energy: -692.116 where: short stacking energy: -248.703 Base-Backbone interact. energy: 0.770 local terms energy: -282.688216 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1060.358983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.358983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.158983 (E_RNA) where: Base-Base interactions energy: -630.558 where: short stacking energy: -246.629 Base-Backbone interact. energy: 0.223 local terms energy: -269.823602 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: -160.200 (S_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: 90 Temperature: 1.000000 Total energy: -1057.094231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.094231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.094231 (E_RNA) where: Base-Base interactions energy: -625.898 where: short stacking energy: -262.395 Base-Backbone interact. energy: -0.098 local terms energy: -269.098236 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -76.039 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -978.844273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.844273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.044273 (E_RNA) where: Base-Base interactions energy: -544.996 where: short stacking energy: -232.691 Base-Backbone interact. energy: -0.210 local terms energy: -269.838426 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -980.742639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.742639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.142639 (E_RNA) where: Base-Base interactions energy: -560.177 where: short stacking energy: -225.556 Base-Backbone interact. energy: 0.123 local terms energy: -255.088468 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: -165.600 (S_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: 90 Temperature: 1.150000 Total energy: -946.248530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.248530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.448530 (E_RNA) where: Base-Base interactions energy: -532.801 where: short stacking energy: -204.974 Base-Backbone interact. energy: 0.223 local terms energy: -249.870321 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: -163.800 (S_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: 90 Temperature: 1.200000 Total energy: -908.477290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.477290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.277290 (E_RNA) where: Base-Base interactions energy: -514.237 where: short stacking energy: -212.700 Base-Backbone interact. energy: -0.168 local terms energy: -233.872425 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -903.012973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.012973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.212973 (E_RNA) where: Base-Base interactions energy: -508.401 where: short stacking energy: -222.515 Base-Backbone interact. energy: 2.115 local terms energy: -232.927707 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -857.340609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.340609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.340609 (E_RNA) where: Base-Base interactions energy: -470.935 where: short stacking energy: -184.407 Base-Backbone interact. energy: -0.299 local terms energy: -224.106763 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -770.162863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.162863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.362863 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -172.408 Base-Backbone interact. energy: 0.921 local terms energy: -194.103629 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1119.873561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.873561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.273561 (E_RNA) where: Base-Base interactions energy: -676.009 where: short stacking energy: -250.546 Base-Backbone interact. energy: -0.727 local terms energy: -277.537265 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -64.234 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1103.182973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.182973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.182973 (E_RNA) where: Base-Base interactions energy: -654.572 where: short stacking energy: -264.610 Base-Backbone interact. energy: 1.447 local terms energy: -288.057405 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -73.320 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1035.428893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.428893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.828893 (E_RNA) where: Base-Base interactions energy: -605.603 where: short stacking energy: -232.579 Base-Backbone interact. energy: -0.220 local terms energy: -264.006328 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -974.347253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.347253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.347253 (E_RNA) where: Base-Base interactions energy: -552.526 where: short stacking energy: -225.658 Base-Backbone interact. energy: 2.983 local terms energy: -262.804735 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: -162.000 (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: 91 Temperature: 1.100000 Total energy: -939.233193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.233193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.433193 (E_RNA) where: Base-Base interactions energy: -530.217 where: short stacking energy: -216.657 Base-Backbone interact. energy: -0.196 local terms energy: -245.020567 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -913.599764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.599764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.799764 (E_RNA) where: Base-Base interactions energy: -512.970 where: short stacking energy: -204.894 Base-Backbone interact. energy: -1.214 local terms energy: -235.615878 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: -163.800 (S_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: 91 Temperature: 1.200000 Total energy: -928.627490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.627490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.427490 (E_RNA) where: Base-Base interactions energy: -500.862 where: short stacking energy: -210.267 Base-Backbone interact. energy: -0.480 local terms energy: -267.086123 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -60.759 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -906.435762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.435762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.435762 (E_RNA) where: Base-Base interactions energy: -495.602 where: short stacking energy: -204.920 Base-Backbone interact. energy: -1.030 local terms energy: -247.804134 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -871.607411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.607411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.407411 (E_RNA) where: Base-Base interactions energy: -482.854 where: short stacking energy: -190.885 Base-Backbone interact. energy: -2.866 local terms energy: -225.687843 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -776.032279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.032279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.632279 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.144 local terms energy: -220.462985 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: -140.400 (S_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: 92 Temperature: 0.900000 Total energy: -1129.794554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.794554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.194554 (E_RNA) where: Base-Base interactions energy: -679.696 where: short stacking energy: -260.152 Base-Backbone interact. energy: -1.119 local terms energy: -283.379402 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1095.169685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.169685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.569685 (E_RNA) where: Base-Base interactions energy: -651.964 where: short stacking energy: -242.488 Base-Backbone interact. energy: 0.831 local terms energy: -278.435975 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: -165.600 (S_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: 92 Temperature: 1.000000 Total energy: -1050.538764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.538764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.938764 (E_RNA) where: Base-Base interactions energy: -604.865 where: short stacking energy: -237.994 Base-Backbone interact. energy: -0.812 local terms energy: -279.261714 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -71.401 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1006.766844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.766844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.766844 (E_RNA) where: Base-Base interactions energy: -585.665 where: short stacking energy: -236.240 Base-Backbone interact. energy: 1.578 local terms energy: -260.679748 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -947.864887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.864887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.064887 (E_RNA) where: Base-Base interactions energy: -534.562 where: short stacking energy: -218.311 Base-Backbone interact. energy: -0.777 local terms energy: -248.725550 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: -163.800 (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: 92 Temperature: 1.150000 Total energy: -961.044230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.044230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.844230 (E_RNA) where: Base-Base interactions energy: -542.089 where: short stacking energy: -225.504 Base-Backbone interact. energy: -1.198 local terms energy: -257.557742 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: -160.200 (S_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: 92 Temperature: 1.200000 Total energy: -908.063367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.063367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.063367 (E_RNA) where: Base-Base interactions energy: -502.631 where: short stacking energy: -196.530 Base-Backbone interact. energy: -1.672 local terms energy: -241.759902 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: -162.000 (S_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: -909.498921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.498921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.298921 (E_RNA) where: Base-Base interactions energy: -525.746 where: short stacking energy: -217.266 Base-Backbone interact. energy: -1.027 local terms energy: -222.525519 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -836.726204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.726204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.526204 (E_RNA) where: Base-Base interactions energy: -455.234 where: short stacking energy: -175.872 Base-Backbone interact. energy: -2.805 local terms energy: -218.487295 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -747.252280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.252280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852280 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -150.766 Base-Backbone interact. energy: 0.483 local terms energy: -199.357604 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: -140.400 (S_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: 93 Temperature: 0.900000 Total energy: -1144.769677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.769677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.169677 (E_RNA) where: Base-Base interactions energy: -687.318 where: short stacking energy: -256.941 Base-Backbone interact. energy: -2.176 local terms energy: -289.675293 where: bonds (distance) C4'-P energy: -60.594 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -65.723 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1087.806742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.806742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.006742 (E_RNA) where: Base-Base interactions energy: -631.443 where: short stacking energy: -238.626 Base-Backbone interact. energy: 1.921 local terms energy: -294.484829 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1060.357237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.357237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.757237 (E_RNA) where: Base-Base interactions energy: -615.447 where: short stacking energy: -225.445 Base-Backbone interact. energy: 0.623 local terms energy: -279.932851 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1013.979948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.979948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.179948 (E_RNA) where: Base-Base interactions energy: -578.715 where: short stacking energy: -256.204 Base-Backbone interact. energy: -0.819 local terms energy: -270.645761 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -75.896 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -955.869033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.869033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.269033 (E_RNA) where: Base-Base interactions energy: -531.746 where: short stacking energy: -209.509 Base-Backbone interact. energy: -2.166 local terms energy: -256.357095 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: -165.600 (S_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: 93 Temperature: 1.150000 Total energy: -947.319221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.319221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.719221 (E_RNA) where: Base-Base interactions energy: -531.408 where: short stacking energy: -222.090 Base-Backbone interact. energy: -0.441 local terms energy: -249.870257 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -918.733144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.733144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.333144 (E_RNA) where: Base-Base interactions energy: -510.748 where: short stacking energy: -197.822 Base-Backbone interact. energy: 0.144 local terms energy: -249.729562 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -911.188501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.188501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.588501 (E_RNA) where: Base-Base interactions energy: -511.671 where: short stacking energy: -202.348 Base-Backbone interact. energy: -1.495 local terms energy: -232.422361 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -853.908093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.908093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.908093 (E_RNA) where: Base-Base interactions energy: -480.888 where: short stacking energy: -177.133 Base-Backbone interact. energy: -0.746 local terms energy: -210.274122 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -740.926860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.926860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726860 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -158.387 Base-Backbone interact. energy: 2.931 local terms energy: -203.872774 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1145.602636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.602636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.002636 (E_RNA) where: Base-Base interactions energy: -695.490 where: short stacking energy: -259.818 Base-Backbone interact. energy: 0.263 local terms energy: -284.775994 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -65.125 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -67.794 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1094.642949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.642949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.842949 (E_RNA) where: Base-Base interactions energy: -643.578 where: short stacking energy: -240.819 Base-Backbone interact. energy: -0.669 local terms energy: -286.595384 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1041.009899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.009899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.409899 (E_RNA) where: Base-Base interactions energy: -587.167 where: short stacking energy: -259.741 Base-Backbone interact. energy: -1.734 local terms energy: -286.509676 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -72.318 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1013.375632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.375632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.975632 (E_RNA) where: Base-Base interactions energy: -576.890 where: short stacking energy: -210.537 Base-Backbone interact. energy: -0.480 local terms energy: -277.605632 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -62.343 Dist. restrs. and SS energy: -158.400 (S_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: 94 Temperature: 1.100000 Total energy: -973.281092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.281092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.681092 (E_RNA) where: Base-Base interactions energy: -555.777 where: short stacking energy: -227.120 Base-Backbone interact. energy: -0.357 local terms energy: -251.546317 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: -165.600 (S_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: 94 Temperature: 1.150000 Total energy: -923.503073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.503073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.503073 (E_RNA) where: Base-Base interactions energy: -514.059 where: short stacking energy: -188.127 Base-Backbone interact. energy: 0.398 local terms energy: -247.841170 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: -162.000 (S_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: 94 Temperature: 1.200000 Total energy: -898.069668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.069668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.269668 (E_RNA) where: Base-Base interactions energy: -487.589 where: short stacking energy: -195.632 Base-Backbone interact. energy: -3.170 local terms energy: -243.510997 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -894.033688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.033688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.033688 (E_RNA) where: Base-Base interactions energy: -506.242 where: short stacking energy: -212.769 Base-Backbone interact. energy: -0.815 local terms energy: -224.977091 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -866.615936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.615936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.815936 (E_RNA) where: Base-Base interactions energy: -489.004 where: short stacking energy: -183.443 Base-Backbone interact. energy: 0.291 local terms energy: -214.102914 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: -163.800 (S_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: -730.382412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.382412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.182412 (E_RNA) where: Base-Base interactions energy: -384.726 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.578 local terms energy: -202.878485 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1156.323885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.323885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.523885 (E_RNA) where: Base-Base interactions energy: -708.382 where: short stacking energy: -271.225 Base-Backbone interact. energy: -0.273 local terms energy: -283.868928 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -69.296 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1110.615380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.615380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.815380 (E_RNA) where: Base-Base interactions energy: -654.012 where: short stacking energy: -258.935 Base-Backbone interact. energy: 0.480 local terms energy: -293.283287 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1021.344392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.344392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.744392 (E_RNA) where: Base-Base interactions energy: -587.086 where: short stacking energy: -235.757 Base-Backbone interact. energy: 1.734 local terms energy: -270.392379 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1001.896618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.896618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.096618 (E_RNA) where: Base-Base interactions energy: -590.564 where: short stacking energy: -250.898 Base-Backbone interact. energy: 9.546 local terms energy: -257.078745 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -71.375 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -954.559667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.559667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.959667 (E_RNA) where: Base-Base interactions energy: -531.032 where: short stacking energy: -220.988 Base-Backbone interact. energy: 0.615 local terms energy: -258.543243 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: -165.600 (S_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: 95 Temperature: 1.150000 Total energy: -913.378047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.378047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.578047 (E_RNA) where: Base-Base interactions energy: -515.274 where: short stacking energy: -199.745 Base-Backbone interact. energy: -1.928 local terms energy: -232.376191 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: -163.800 (S_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: 95 Temperature: 1.200000 Total energy: -899.947229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.947229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.147229 (E_RNA) where: Base-Base interactions energy: -505.720 where: short stacking energy: -197.386 Base-Backbone interact. energy: 1.177 local terms energy: -231.604510 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -899.207495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.207495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.407495 (E_RNA) where: Base-Base interactions energy: -494.844 where: short stacking energy: -205.536 Base-Backbone interact. energy: 0.291 local terms energy: -249.854833 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -817.691086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.691086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.891086 (E_RNA) where: Base-Base interactions energy: -458.507 where: short stacking energy: -179.872 Base-Backbone interact. energy: 2.926 local terms energy: -207.310176 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: -154.800 (S_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: -774.419161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.419161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.819161 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -179.664 Base-Backbone interact. energy: 2.144 local terms energy: -204.662298 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: -147.600 (S_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: 96 Temperature: 0.900000 Total energy: -1142.775032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.775032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.975032 (E_RNA) where: Base-Base interactions energy: -714.918 where: short stacking energy: -263.152 Base-Backbone interact. energy: 1.088 local terms energy: -265.144921 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1093.552538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.552538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.952538 (E_RNA) where: Base-Base interactions energy: -646.108 where: short stacking energy: -241.128 Base-Backbone interact. energy: -0.572 local terms energy: -281.272584 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1033.174466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.174466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.374466 (E_RNA) where: Base-Base interactions energy: -600.375 where: short stacking energy: -262.421 Base-Backbone interact. energy: -0.846 local terms energy: -268.153712 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -73.876 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1026.903005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.903005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.103005 (E_RNA) where: Base-Base interactions energy: -601.102 where: short stacking energy: -237.206 Base-Backbone interact. energy: -0.669 local terms energy: -261.332583 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -959.555403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.555403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.555403 (E_RNA) where: Base-Base interactions energy: -529.531 where: short stacking energy: -219.148 Base-Backbone interact. energy: 1.050 local terms energy: -269.074075 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -936.320656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.320656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.720656 (E_RNA) where: Base-Base interactions energy: -529.693 where: short stacking energy: -218.596 Base-Backbone interact. energy: -1.460 local terms energy: -239.567294 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -905.752142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.752142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.952142 (E_RNA) where: Base-Base interactions energy: -491.109 where: short stacking energy: -188.532 Base-Backbone interact. energy: -0.562 local terms energy: -250.281480 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -878.316304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.316304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.316304 (E_RNA) where: Base-Base interactions energy: -480.186 where: short stacking energy: -190.873 Base-Backbone interact. energy: -0.828 local terms energy: -235.302989 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -840.605223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.605223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.205223 (E_RNA) where: Base-Base interactions energy: -464.989 where: short stacking energy: -188.951 Base-Backbone interact. energy: -0.089 local terms energy: -217.126709 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -793.977765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.977765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.377765 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -179.078 Base-Backbone interact. energy: 0.955 local terms energy: -216.437096 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: -147.600 (S_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: 97 Temperature: 0.900000 Total energy: -1151.049076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.049076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.449076 (E_RNA) where: Base-Base interactions energy: -684.451 where: short stacking energy: -264.376 Base-Backbone interact. energy: -0.818 local terms energy: -300.180567 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1076.452754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.452754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.452754 (E_RNA) where: Base-Base interactions energy: -636.779 where: short stacking energy: -249.872 Base-Backbone interact. energy: -1.659 local terms energy: -276.014778 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -66.895 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1045.877329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.877329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.277329 (E_RNA) where: Base-Base interactions energy: -596.050 where: short stacking energy: -255.384 Base-Backbone interact. energy: -1.457 local terms energy: -282.770020 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1026.937625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.937625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.137625 (E_RNA) where: Base-Base interactions energy: -598.774 where: short stacking energy: -233.351 Base-Backbone interact. energy: 1.075 local terms energy: -265.439115 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -969.880766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.880766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.880766 (E_RNA) where: Base-Base interactions energy: -548.556 where: short stacking energy: -230.072 Base-Backbone interact. energy: -0.389 local terms energy: -258.935915 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -935.112245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.112245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.312245 (E_RNA) where: Base-Base interactions energy: -540.417 where: short stacking energy: -205.395 Base-Backbone interact. energy: 3.261 local terms energy: -234.156506 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: -163.800 (S_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: 97 Temperature: 1.200000 Total energy: -902.317227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.317227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.117227 (E_RNA) where: Base-Base interactions energy: -507.473 where: short stacking energy: -190.896 Base-Backbone interact. energy: -0.845 local terms energy: -233.799447 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -894.623932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.623932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.223932 (E_RNA) where: Base-Base interactions energy: -489.909 where: short stacking energy: -200.716 Base-Backbone interact. energy: 0.325 local terms energy: -246.639769 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -818.930616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.930616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.130616 (E_RNA) where: Base-Base interactions energy: -443.463 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.366 local terms energy: -211.301706 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: -163.800 (S_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: -769.936508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.936508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.736508 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.690 local terms energy: -202.945768 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1143.039669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.039669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.439669 (E_RNA) where: Base-Base interactions energy: -680.168 where: short stacking energy: -265.337 Base-Backbone interact. energy: -2.429 local terms energy: -294.842022 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -63.321 flat angles P-C4'-P energy: -52.211 tors. eta vs tors. theta energy: -67.650 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1078.099288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.099288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.499288 (E_RNA) where: Base-Base interactions energy: -633.188 where: short stacking energy: -242.822 Base-Backbone interact. energy: -0.403 local terms energy: -278.907719 where: bonds (distance) C4'-P energy: -57.456 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1052.114713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.114713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.314713 (E_RNA) where: Base-Base interactions energy: -605.233 where: short stacking energy: -256.270 Base-Backbone interact. energy: -0.883 local terms energy: -282.199423 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -70.649 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1033.872384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.872384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.072384 (E_RNA) where: Base-Base interactions energy: -598.729 where: short stacking energy: -240.780 Base-Backbone interact. energy: -0.308 local terms energy: -271.035548 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -977.951468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.951468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.151468 (E_RNA) where: Base-Base interactions energy: -556.692 where: short stacking energy: -214.097 Base-Backbone interact. energy: -1.734 local terms energy: -255.725898 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -915.119291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.119291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.119291 (E_RNA) where: Base-Base interactions energy: -536.353 where: short stacking energy: -216.510 Base-Backbone interact. energy: -0.497 local terms energy: -216.268799 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: -162.000 (S_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: 98 Temperature: 1.200000 Total energy: -913.552403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.552403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.752403 (E_RNA) where: Base-Base interactions energy: -504.104 where: short stacking energy: -206.351 Base-Backbone interact. energy: -0.774 local terms energy: -244.874001 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -59.703 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -888.779831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.779831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.979831 (E_RNA) where: Base-Base interactions energy: -495.735 where: short stacking energy: -204.804 Base-Backbone interact. energy: -1.299 local terms energy: -227.945700 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -837.570150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.570150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.570150 (E_RNA) where: Base-Base interactions energy: -458.307 where: short stacking energy: -186.769 Base-Backbone interact. energy: 3.926 local terms energy: -221.188972 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -817.571333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.571333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.371333 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -167.315 Base-Backbone interact. energy: 1.258 local terms energy: -244.784165 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1139.055943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.055943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.255943 (E_RNA) where: Base-Base interactions energy: -680.014 where: short stacking energy: -255.516 Base-Backbone interact. energy: -1.231 local terms energy: -294.011033 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -70.066 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1055.127559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.127559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.327559 (E_RNA) where: Base-Base interactions energy: -599.158 where: short stacking energy: -266.420 Base-Backbone interact. energy: 0.583 local terms energy: -292.752949 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -72.370 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1056.346455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.346455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.546455 (E_RNA) where: Base-Base interactions energy: -632.805 where: short stacking energy: -240.309 Base-Backbone interact. energy: -1.822 local terms energy: -257.918580 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1039.595850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.595850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.995850 (E_RNA) where: Base-Base interactions energy: -598.564 where: short stacking energy: -237.028 Base-Backbone interact. energy: 0.782 local terms energy: -276.213842 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -967.689826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.689826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.689826 (E_RNA) where: Base-Base interactions energy: -543.682 where: short stacking energy: -227.737 Base-Backbone interact. energy: -0.587 local terms energy: -261.420513 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -960.848664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.848664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.048664 (E_RNA) where: Base-Base interactions energy: -552.757 where: short stacking energy: -214.703 Base-Backbone interact. energy: -2.456 local terms energy: -241.836162 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: -163.800 (S_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: 99 Temperature: 1.200000 Total energy: -898.605190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.605190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.005190 (E_RNA) where: Base-Base interactions energy: -481.265 where: short stacking energy: -204.726 Base-Backbone interact. energy: -0.184 local terms energy: -251.556597 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -903.353543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.353543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.353543 (E_RNA) where: Base-Base interactions energy: -516.799 where: short stacking energy: -215.157 Base-Backbone interact. energy: -0.750 local terms energy: -223.804943 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -812.119487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.119487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.519487 (E_RNA) where: Base-Base interactions energy: -470.063 where: short stacking energy: -185.649 Base-Backbone interact. energy: 6.031 local terms energy: -191.487438 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: -156.600 (S_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: -789.190768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.190768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.990768 (E_RNA) where: Base-Base interactions energy: -450.774 where: short stacking energy: -186.611 Base-Backbone interact. energy: -0.614 local terms energy: -204.602185 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1144.106356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.106356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.506356 (E_RNA) where: Base-Base interactions energy: -693.992 where: short stacking energy: -260.767 Base-Backbone interact. energy: -0.345 local terms energy: -284.169669 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1040.707506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.707506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.907506 (E_RNA) where: Base-Base interactions energy: -596.075 where: short stacking energy: -248.632 Base-Backbone interact. energy: -2.808 local terms energy: -278.024320 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -73.453 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1058.675655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.675655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.075655 (E_RNA) where: Base-Base interactions energy: -615.876 where: short stacking energy: -231.457 Base-Backbone interact. energy: -0.461 local terms energy: -276.737840 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -61.107 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1040.478764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.478764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.678764 (E_RNA) where: Base-Base interactions energy: -590.628 where: short stacking energy: -249.730 Base-Backbone interact. energy: -1.489 local terms energy: -284.561769 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -46.684 tors. eta vs tors. theta energy: -70.689 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -971.013474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.013474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.013474 (E_RNA) where: Base-Base interactions energy: -545.720 where: short stacking energy: -221.509 Base-Backbone interact. energy: 0.738 local terms energy: -264.031625 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -949.577562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.577562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.777562 (E_RNA) where: Base-Base interactions energy: -546.669 where: short stacking energy: -211.755 Base-Backbone interact. energy: -0.874 local terms energy: -238.234498 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: -163.800 (S_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: 100 Temperature: 1.200000 Total energy: -887.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.146616 (E_RNA) where: Base-Base interactions energy: -487.816 where: short stacking energy: -189.177 Base-Backbone interact. energy: 3.489 local terms energy: -240.820396 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -162.000 (S_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: 100 Temperature: 1.250000 Total energy: -880.016521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.016521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.216521 (E_RNA) where: Base-Base interactions energy: -492.242 where: short stacking energy: -198.749 Base-Backbone interact. energy: -1.245 local terms energy: -222.729105 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -814.568651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.568651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.768651 (E_RNA) where: Base-Base interactions energy: -451.245 where: short stacking energy: -182.602 Base-Backbone interact. energy: -1.035 local terms energy: -216.488875 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: -145.800 (S_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: -781.731546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.731546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.131546 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.691 local terms energy: -214.409655 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: -147.600 (S_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: 101 Temperature: 0.900000 Total energy: -1162.877646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.877646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.077646 (E_RNA) where: Base-Base interactions energy: -707.775 where: short stacking energy: -258.240 Base-Backbone interact. energy: -2.364 local terms energy: -288.937976 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -69.034 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1057.826995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.826995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.826995 (E_RNA) where: Base-Base interactions energy: -643.060 where: short stacking energy: -260.554 Base-Backbone interact. energy: -1.487 local terms energy: -251.279625 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1023.933232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.933232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.333232 (E_RNA) where: Base-Base interactions energy: -584.305 where: short stacking energy: -232.760 Base-Backbone interact. energy: -1.226 local terms energy: -272.801834 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1013.598705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.598705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.398705 (E_RNA) where: Base-Base interactions energy: -580.720 where: short stacking energy: -241.641 Base-Backbone interact. energy: -0.551 local terms energy: -272.127881 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -977.139568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.139568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.939568 (E_RNA) where: Base-Base interactions energy: -565.737 where: short stacking energy: -221.128 Base-Backbone interact. energy: -2.184 local terms energy: -249.018289 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -928.176887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.176887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.576887 (E_RNA) where: Base-Base interactions energy: -536.412 where: short stacking energy: -208.346 Base-Backbone interact. energy: -0.467 local terms energy: -225.697475 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -907.086326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.086326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.086326 (E_RNA) where: Base-Base interactions energy: -497.252 where: short stacking energy: -204.132 Base-Backbone interact. energy: -0.684 local terms energy: -247.150024 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: -162.000 (S_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: 101 Temperature: 1.250000 Total energy: -888.366541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.366541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.366541 (E_RNA) where: Base-Base interactions energy: -504.006 where: short stacking energy: -208.877 Base-Backbone interact. energy: -0.943 local terms energy: -230.417479 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -840.024284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.024284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.824284 (E_RNA) where: Base-Base interactions energy: -482.084 where: short stacking energy: -204.214 Base-Backbone interact. energy: -1.441 local terms energy: -205.299109 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -783.134435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.134435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.734435 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -175.122 Base-Backbone interact. energy: 0.492 local terms energy: -212.279754 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: -140.400 (S_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: 102 Temperature: 0.900000 Total energy: -1151.228406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.228406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.228406 (E_RNA) where: Base-Base interactions energy: -695.617 where: short stacking energy: -257.852 Base-Backbone interact. energy: -1.302 local terms energy: -292.309180 where: bonds (distance) C4'-P energy: -57.608 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -71.743 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1057.893125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.893125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.893125 (E_RNA) where: Base-Base interactions energy: -626.414 where: short stacking energy: -275.510 Base-Backbone interact. energy: -0.775 local terms energy: -268.703518 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1035.861604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.861604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.061604 (E_RNA) where: Base-Base interactions energy: -604.335 where: short stacking energy: -244.455 Base-Backbone interact. energy: -0.942 local terms energy: -266.785371 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -65.393 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1018.607956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.607956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.807956 (E_RNA) where: Base-Base interactions energy: -577.180 where: short stacking energy: -260.664 Base-Backbone interact. energy: -0.907 local terms energy: -276.721106 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -73.028 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -974.377749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.377749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.177749 (E_RNA) where: Base-Base interactions energy: -563.582 where: short stacking energy: -221.553 Base-Backbone interact. energy: 0.867 local terms energy: -251.462642 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: -160.200 (S_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: 102 Temperature: 1.150000 Total energy: -969.275900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.275900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.475900 (E_RNA) where: Base-Base interactions energy: -535.746 where: short stacking energy: -233.267 Base-Backbone interact. energy: -1.368 local terms energy: -268.362722 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: -163.800 (S_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: -933.287215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.287215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.287215 (E_RNA) where: Base-Base interactions energy: -541.584 where: short stacking energy: -226.083 Base-Backbone interact. energy: 1.934 local terms energy: -231.638004 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -878.445295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.445295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.845295 (E_RNA) where: Base-Base interactions energy: -482.126 where: short stacking energy: -198.561 Base-Backbone interact. energy: 0.054 local terms energy: -230.773114 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: -165.600 (S_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: -782.026113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.026113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.826113 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -181.538 Base-Backbone interact. energy: -0.601 local terms energy: -210.449244 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -825.521954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.521954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.721954 (E_RNA) where: Base-Base interactions energy: -460.727 where: short stacking energy: -193.220 Base-Backbone interact. energy: 0.077 local terms energy: -210.072394 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1147.292222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.292222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.692222 (E_RNA) where: Base-Base interactions energy: -706.748 where: short stacking energy: -251.773 Base-Backbone interact. energy: 0.672 local terms energy: -275.616373 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -68.357 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1065.794755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.794755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.994755 (E_RNA) where: Base-Base interactions energy: -608.614 where: short stacking energy: -248.162 Base-Backbone interact. energy: -1.859 local terms energy: -291.522158 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1013.587530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.587530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.987530 (E_RNA) where: Base-Base interactions energy: -594.435 where: short stacking energy: -252.957 Base-Backbone interact. energy: 0.054 local terms energy: -253.606301 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1004.369657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.369657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.569657 (E_RNA) where: Base-Base interactions energy: -566.757 where: short stacking energy: -230.041 Base-Backbone interact. energy: 1.416 local terms energy: -275.229287 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -967.200708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.200708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.200708 (E_RNA) where: Base-Base interactions energy: -560.881 where: short stacking energy: -214.993 Base-Backbone interact. energy: -2.725 local terms energy: -241.594556 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -932.868408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.868408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.268408 (E_RNA) where: Base-Base interactions energy: -533.438 where: short stacking energy: -217.160 Base-Backbone interact. energy: -2.465 local terms energy: -231.365787 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -952.218693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.218693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.218693 (E_RNA) where: Base-Base interactions energy: -532.237 where: short stacking energy: -203.411 Base-Backbone interact. energy: -0.945 local terms energy: -257.036650 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -57.303 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -909.902723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.902723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.902723 (E_RNA) where: Base-Base interactions energy: -499.816 where: short stacking energy: -192.043 Base-Backbone interact. energy: -0.748 local terms energy: -247.338062 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: -162.000 (S_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: -808.902745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.902745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.102745 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -184.261 Base-Backbone interact. energy: -0.767 local terms energy: -217.200834 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -822.289695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.289695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.689695 (E_RNA) where: Base-Base interactions energy: -455.957 where: short stacking energy: -169.208 Base-Backbone interact. energy: 0.706 local terms energy: -201.438350 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: -165.600 (S_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: 104 Temperature: 0.900000 Total energy: -1162.951929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.951929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.351929 (E_RNA) where: Base-Base interactions energy: -700.551 where: short stacking energy: -246.733 Base-Backbone interact. energy: -1.373 local terms energy: -295.428059 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1072.680108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.680108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.080108 (E_RNA) where: Base-Base interactions energy: -627.806 where: short stacking energy: -249.140 Base-Backbone interact. energy: -0.454 local terms energy: -278.820412 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1042.785441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.785441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.985441 (E_RNA) where: Base-Base interactions energy: -617.851 where: short stacking energy: -253.289 Base-Backbone interact. energy: -0.745 local terms energy: -260.389150 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1001.075599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.075599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.275599 (E_RNA) where: Base-Base interactions energy: -566.322 where: short stacking energy: -246.673 Base-Backbone interact. energy: -0.991 local terms energy: -269.962552 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -81.537 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -999.321367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.321367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.921367 (E_RNA) where: Base-Base interactions energy: -563.197 where: short stacking energy: -243.320 Base-Backbone interact. energy: -0.807 local terms energy: -276.916552 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: -158.400 (S_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: 104 Temperature: 1.150000 Total energy: -961.719429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.719429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.919429 (E_RNA) where: Base-Base interactions energy: -534.157 where: short stacking energy: -220.299 Base-Backbone interact. energy: 3.197 local terms energy: -266.959189 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -66.574 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: -163.800 (S_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: 104 Temperature: 1.200000 Total energy: -932.307666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.307666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.307666 (E_RNA) where: Base-Base interactions energy: -519.137 where: short stacking energy: -202.150 Base-Backbone interact. energy: 4.220 local terms energy: -255.390058 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -875.634860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.634860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.034860 (E_RNA) where: Base-Base interactions energy: -477.931 where: short stacking energy: -191.243 Base-Backbone interact. energy: -0.624 local terms energy: -231.480247 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -839.347288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.347288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.147288 (E_RNA) where: Base-Base interactions energy: -460.875 where: short stacking energy: -202.746 Base-Backbone interact. energy: -1.034 local terms energy: -217.238431 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -789.325632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.325632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.125632 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -171.217 Base-Backbone interact. energy: -1.883 local terms energy: -209.608076 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1144.287715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.287715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.487715 (E_RNA) where: Base-Base interactions energy: -695.939 where: short stacking energy: -261.311 Base-Backbone interact. energy: -2.080 local terms energy: -282.468135 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -47.698 tors. eta vs tors. theta energy: -71.648 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1094.072695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.072695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.072695 (E_RNA) where: Base-Base interactions energy: -659.846 where: short stacking energy: -262.109 Base-Backbone interact. energy: -1.375 local terms energy: -270.852474 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1034.354606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.354606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.554606 (E_RNA) where: Base-Base interactions energy: -594.022 where: short stacking energy: -254.360 Base-Backbone interact. energy: -0.742 local terms energy: -275.790356 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1014.789311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.789311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.189311 (E_RNA) where: Base-Base interactions energy: -568.998 where: short stacking energy: -237.281 Base-Backbone interact. energy: -0.558 local terms energy: -279.633095 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -956.759090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.759090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.759090 (E_RNA) where: Base-Base interactions energy: -527.992 where: short stacking energy: -224.512 Base-Backbone interact. energy: -1.046 local terms energy: -265.720342 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -72.135 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -918.208493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.208493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.608493 (E_RNA) where: Base-Base interactions energy: -512.083 where: short stacking energy: -196.937 Base-Backbone interact. energy: 2.055 local terms energy: -242.580245 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -909.515222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.515222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.115222 (E_RNA) where: Base-Base interactions energy: -509.001 where: short stacking energy: -212.228 Base-Backbone interact. energy: -0.934 local terms energy: -241.180498 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -886.422205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.422205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.422205 (E_RNA) where: Base-Base interactions energy: -483.663 where: short stacking energy: -185.882 Base-Backbone interact. energy: -1.351 local terms energy: -239.408368 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: -162.000 (S_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: 105 Temperature: 1.300000 Total energy: -864.146243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.146243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.146243 (E_RNA) where: Base-Base interactions energy: -489.814 where: short stacking energy: -196.901 Base-Backbone interact. energy: 1.415 local terms energy: -213.747207 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -812.533887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.533887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.133887 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -170.577 Base-Backbone interact. energy: -2.611 local terms energy: -228.053789 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: -140.400 (S_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: 106 Temperature: 0.900000 Total energy: -1136.489799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.489799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.489799 (E_RNA) where: Base-Base interactions energy: -694.068 where: short stacking energy: -257.969 Base-Backbone interact. energy: -1.469 local terms energy: -278.952465 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1067.839204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.839204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.039204 (E_RNA) where: Base-Base interactions energy: -641.316 where: short stacking energy: -248.315 Base-Backbone interact. energy: 0.367 local terms energy: -263.089764 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1042.170196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.170196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.570196 (E_RNA) where: Base-Base interactions energy: -595.189 where: short stacking energy: -256.002 Base-Backbone interact. energy: 0.230 local terms energy: -281.610984 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -73.272 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1001.417555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.417555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.417555 (E_RNA) where: Base-Base interactions energy: -581.415 where: short stacking energy: -240.803 Base-Backbone interact. energy: 0.933 local terms energy: -258.935494 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: -162.000 (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: 106 Temperature: 1.100000 Total energy: -958.436330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.436330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.636330 (E_RNA) where: Base-Base interactions energy: -547.039 where: short stacking energy: -231.657 Base-Backbone interact. energy: -0.844 local terms energy: -246.753583 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -64.882 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -950.257865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.257865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.457865 (E_RNA) where: Base-Base interactions energy: -553.587 where: short stacking energy: -216.165 Base-Backbone interact. energy: -1.283 local terms energy: -231.587800 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: -163.800 (S_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: 106 Temperature: 1.200000 Total energy: -919.203748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.203748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.403748 (E_RNA) where: Base-Base interactions energy: -509.584 where: short stacking energy: -204.078 Base-Backbone interact. energy: -1.731 local terms energy: -244.088392 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -878.276443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.276443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.276443 (E_RNA) where: Base-Base interactions energy: -492.924 where: short stacking energy: -178.404 Base-Backbone interact. energy: -3.239 local terms energy: -220.114052 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: -162.000 (S_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: 106 Temperature: 1.300000 Total energy: -802.421851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.421851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.821851 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -178.440 Base-Backbone interact. energy: -1.597 local terms energy: -205.572185 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: -147.600 (S_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: 106 Temperature: 1.350000 Total energy: -856.992947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.992947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.392947 (E_RNA) where: Base-Base interactions energy: -477.043 where: short stacking energy: -195.090 Base-Backbone interact. energy: 0.482 local terms energy: -223.832259 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: -156.600 (S_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: 107 Temperature: 0.900000 Total energy: -1136.898403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.898403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.898403 (E_RNA) where: Base-Base interactions energy: -685.048 where: short stacking energy: -258.310 Base-Backbone interact. energy: -1.799 local terms energy: -288.051483 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1071.750414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.750414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.150414 (E_RNA) where: Base-Base interactions energy: -621.222 where: short stacking energy: -239.126 Base-Backbone interact. energy: -0.495 local terms energy: -284.433638 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: -165.600 (S_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: 107 Temperature: 1.000000 Total energy: -1022.741449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.741449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.141449 (E_RNA) where: Base-Base interactions energy: -584.425 where: short stacking energy: -256.257 Base-Backbone interact. energy: -0.451 local terms energy: -272.265189 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -65.807 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1006.001384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.001384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.001384 (E_RNA) where: Base-Base interactions energy: -576.453 where: short stacking energy: -242.792 Base-Backbone interact. energy: -0.784 local terms energy: -266.764222 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: -162.000 (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: 107 Temperature: 1.100000 Total energy: -971.384587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.384587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.784587 (E_RNA) where: Base-Base interactions energy: -523.329 where: short stacking energy: -205.119 Base-Backbone interact. energy: -1.486 local terms energy: -280.969119 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: -165.600 (S_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: 107 Temperature: 1.150000 Total energy: -947.166416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.166416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.166416 (E_RNA) where: Base-Base interactions energy: -549.081 where: short stacking energy: -214.227 Base-Backbone interact. energy: 1.551 local terms energy: -237.635755 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: -162.000 (S_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: 107 Temperature: 1.200000 Total energy: -942.853561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.853561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.853561 (E_RNA) where: Base-Base interactions energy: -554.049 where: short stacking energy: -222.432 Base-Backbone interact. energy: -1.472 local terms energy: -225.332792 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: -162.000 (S_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: 107 Temperature: 1.250000 Total energy: -889.453716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.453716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.853716 (E_RNA) where: Base-Base interactions energy: -495.481 where: short stacking energy: -200.439 Base-Backbone interact. energy: -1.328 local terms energy: -227.044360 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: -165.600 (S_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: 107 Temperature: 1.300000 Total energy: -814.300714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.300714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.100714 (E_RNA) where: Base-Base interactions energy: -453.456 where: short stacking energy: -188.489 Base-Backbone interact. energy: 3.005 local terms energy: -221.649355 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -860.585424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.585424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.185424 (E_RNA) where: Base-Base interactions energy: -473.812 where: short stacking energy: -184.633 Base-Backbone interact. energy: -0.925 local terms energy: -227.448332 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: -158.400 (S_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: 108 Temperature: 0.900000 Total energy: -1127.158760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.158760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.558760 (E_RNA) where: Base-Base interactions energy: -690.341 where: short stacking energy: -265.997 Base-Backbone interact. energy: -1.602 local terms energy: -269.616147 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -66.844 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1118.698505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.698505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.898505 (E_RNA) where: Base-Base interactions energy: -680.655 where: short stacking energy: -264.088 Base-Backbone interact. energy: -2.563 local terms energy: -271.679874 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1047.034705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.034705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.434705 (E_RNA) where: Base-Base interactions energy: -592.452 where: short stacking energy: -255.403 Base-Backbone interact. energy: -0.460 local terms energy: -288.522116 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -74.537 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1009.150032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.150032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.550032 (E_RNA) where: Base-Base interactions energy: -587.789 where: short stacking energy: -266.905 Base-Backbone interact. energy: -0.968 local terms energy: -263.792818 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -954.647067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.647067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.647067 (E_RNA) where: Base-Base interactions energy: -554.399 where: short stacking energy: -221.303 Base-Backbone interact. energy: 8.587 local terms energy: -246.835389 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -929.020462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.020462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.020462 (E_RNA) where: Base-Base interactions energy: -530.477 where: short stacking energy: -229.479 Base-Backbone interact. energy: -0.544 local terms energy: -235.998979 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: -162.000 (S_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: 108 Temperature: 1.200000 Total energy: -908.381474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.381474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.381474 (E_RNA) where: Base-Base interactions energy: -499.124 where: short stacking energy: -210.983 Base-Backbone interact. energy: 4.234 local terms energy: -251.491868 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: -162.000 (S_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: 108 Temperature: 1.250000 Total energy: -881.950799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.950799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.950799 (E_RNA) where: Base-Base interactions energy: -496.613 where: short stacking energy: -199.660 Base-Backbone interact. energy: -0.767 local terms energy: -222.571110 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: -162.000 (S_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: 108 Temperature: 1.300000 Total energy: -862.229215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.229215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.229215 (E_RNA) where: Base-Base interactions energy: -503.454 where: short stacking energy: -204.604 Base-Backbone interact. energy: -1.531 local terms energy: -195.244336 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -831.055257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.055257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.655257 (E_RNA) where: Base-Base interactions energy: -469.473 where: short stacking energy: -192.937 Base-Backbone interact. energy: -2.205 local terms energy: -209.977571 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: -149.400 (S_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: 109 Temperature: 0.900000 Total energy: -1132.243629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.243629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.643629 (E_RNA) where: Base-Base interactions energy: -688.616 where: short stacking energy: -263.094 Base-Backbone interact. energy: -0.833 local terms energy: -277.194737 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1109.549543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.549543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.949543 (E_RNA) where: Base-Base interactions energy: -672.012 where: short stacking energy: -252.911 Base-Backbone interact. energy: -1.482 local terms energy: -270.456329 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -56.739 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -68.562 Dist. restrs. and SS energy: -165.600 (S_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: 109 Temperature: 1.000000 Total energy: -1039.479923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.479923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.479923 (E_RNA) where: Base-Base interactions energy: -596.720 where: short stacking energy: -249.886 Base-Backbone interact. energy: 1.294 local terms energy: -282.053888 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -986.169953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.169953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.169953 (E_RNA) where: Base-Base interactions energy: -563.564 where: short stacking energy: -224.350 Base-Backbone interact. energy: -0.477 local terms energy: -269.129167 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -62.851 Dist. restrs. and SS energy: -153.000 (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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -979.255342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.255342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.855342 (E_RNA) where: Base-Base interactions energy: -547.640 where: short stacking energy: -233.646 Base-Backbone interact. energy: -0.593 local terms energy: -272.622709 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: -158.400 (S_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: 109 Temperature: 1.150000 Total energy: -943.310741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.310741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.510741 (E_RNA) where: Base-Base interactions energy: -531.687 where: short stacking energy: -205.715 Base-Backbone interact. energy: -0.256 local terms energy: -247.568170 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: -163.800 (S_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: 109 Temperature: 1.200000 Total energy: -912.465617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.465617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.865617 (E_RNA) where: Base-Base interactions energy: -508.011 where: short stacking energy: -208.141 Base-Backbone interact. energy: -0.142 local terms energy: -238.712675 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -876.456958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.456958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.856958 (E_RNA) where: Base-Base interactions energy: -489.193 where: short stacking energy: -210.906 Base-Backbone interact. energy: 1.784 local terms energy: -223.447511 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -866.529836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.529836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.329836 (E_RNA) where: Base-Base interactions energy: -481.140 where: short stacking energy: -194.523 Base-Backbone interact. energy: -0.538 local terms energy: -224.651392 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -793.110748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.110748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.910748 (E_RNA) where: Base-Base interactions energy: -442.750 where: short stacking energy: -165.847 Base-Backbone interact. energy: -1.303 local terms energy: -188.857467 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1114.474019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.474019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.674019 (E_RNA) where: Base-Base interactions energy: -686.030 where: short stacking energy: -269.525 Base-Backbone interact. energy: -2.095 local terms energy: -262.548950 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1078.681006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.681006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.681006 (E_RNA) where: Base-Base interactions energy: -625.669 where: short stacking energy: -246.661 Base-Backbone interact. energy: -0.641 local terms energy: -290.370748 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1044.401959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.401959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.401959 (E_RNA) where: Base-Base interactions energy: -607.519 where: short stacking energy: -258.331 Base-Backbone interact. energy: -2.029 local terms energy: -272.854020 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -69.368 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -998.265695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.265695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.265695 (E_RNA) where: Base-Base interactions energy: -564.933 where: short stacking energy: -234.476 Base-Backbone interact. energy: 0.826 local terms energy: -272.159269 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -62.040 Dist. restrs. and SS energy: -162.000 (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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -966.986203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.986203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.386203 (E_RNA) where: Base-Base interactions energy: -557.128 where: short stacking energy: -230.922 Base-Backbone interact. energy: -2.563 local terms energy: -241.695427 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: -165.600 (S_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: 110 Temperature: 1.150000 Total energy: -939.382664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.382664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.382664 (E_RNA) where: Base-Base interactions energy: -514.768 where: short stacking energy: -204.324 Base-Backbone interact. energy: -1.072 local terms energy: -261.543358 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: -162.000 (S_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: 110 Temperature: 1.200000 Total energy: -923.284127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.284127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.484127 (E_RNA) where: Base-Base interactions energy: -532.555 where: short stacking energy: -220.962 Base-Backbone interact. energy: -0.912 local terms energy: -226.016763 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -861.000524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.000524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.200524 (E_RNA) where: Base-Base interactions energy: -472.136 where: short stacking energy: -187.613 Base-Backbone interact. energy: -1.241 local terms energy: -232.823620 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -864.248175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.248175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.248175 (E_RNA) where: Base-Base interactions energy: -463.463 where: short stacking energy: -194.671 Base-Backbone interact. energy: -1.330 local terms energy: -237.455248 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -792.267851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.267851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.067851 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -171.325 Base-Backbone interact. energy: 2.232 local terms energy: -192.312736 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1126.478482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.478482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.278482 (E_RNA) where: Base-Base interactions energy: -679.875 where: short stacking energy: -259.661 Base-Backbone interact. energy: -1.873 local terms energy: -284.530852 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1088.559475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.559475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.759475 (E_RNA) where: Base-Base interactions energy: -643.708 where: short stacking energy: -258.916 Base-Backbone interact. energy: 0.179 local terms energy: -281.230223 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1009.868686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.868686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.068686 (E_RNA) where: Base-Base interactions energy: -564.794 where: short stacking energy: -254.124 Base-Backbone interact. energy: -1.174 local terms energy: -280.101119 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -62.424 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -989.151017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.151017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.951017 (E_RNA) where: Base-Base interactions energy: -584.480 where: short stacking energy: -243.346 Base-Backbone interact. energy: 6.605 local terms energy: -251.076120 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: -160.200 (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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -987.254847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.254847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.654847 (E_RNA) where: Base-Base interactions energy: -566.025 where: short stacking energy: -234.535 Base-Backbone interact. energy: 0.013 local terms energy: -255.643650 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: -165.600 (S_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: 111 Temperature: 1.150000 Total energy: -946.045444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.045444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.245444 (E_RNA) where: Base-Base interactions energy: -535.861 where: short stacking energy: -220.637 Base-Backbone interact. energy: -0.168 local terms energy: -246.217361 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: -163.800 (S_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: 111 Temperature: 1.200000 Total energy: -919.106690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.106690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.106690 (E_RNA) where: Base-Base interactions energy: -503.162 where: short stacking energy: -209.114 Base-Backbone interact. energy: -1.183 local terms energy: -252.761637 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: -162.000 (S_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: 111 Temperature: 1.250000 Total energy: -880.174223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.174223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.574223 (E_RNA) where: Base-Base interactions energy: -477.041 where: short stacking energy: -180.846 Base-Backbone interact. energy: 0.132 local terms energy: -246.665410 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -858.705812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.705812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.105812 (E_RNA) where: Base-Base interactions energy: -476.535 where: short stacking energy: -195.248 Base-Backbone interact. energy: -0.571 local terms energy: -224.999858 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: -156.600 (S_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: 111 Temperature: 1.350000 Total energy: -797.371516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.371516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.171516 (E_RNA) where: Base-Base interactions energy: -446.779 where: short stacking energy: -165.557 Base-Backbone interact. energy: 0.632 local terms energy: -191.024716 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1108.003348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.003348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.403348 (E_RNA) where: Base-Base interactions energy: -674.253 where: short stacking energy: -260.653 Base-Backbone interact. energy: -3.764 local terms energy: -264.386033 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1076.967354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.967354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.967354 (E_RNA) where: Base-Base interactions energy: -643.811 where: short stacking energy: -248.203 Base-Backbone interact. energy: -1.370 local terms energy: -269.785924 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1020.603422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.603422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.803422 (E_RNA) where: Base-Base interactions energy: -575.401 where: short stacking energy: -250.321 Base-Backbone interact. energy: -0.503 local terms energy: -280.900151 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -69.616 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -994.779035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.779035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.979035 (E_RNA) where: Base-Base interactions energy: -565.189 where: short stacking energy: -238.157 Base-Backbone interact. energy: -0.425 local terms energy: -265.365286 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -67.671 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -968.919440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.919440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.119440 (E_RNA) where: Base-Base interactions energy: -555.665 where: short stacking energy: -214.617 Base-Backbone interact. energy: -0.298 local terms energy: -249.155963 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: -163.800 (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: 112 Temperature: 1.150000 Total energy: -915.280982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.280982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.280982 (E_RNA) where: Base-Base interactions energy: -513.703 where: short stacking energy: -206.866 Base-Backbone interact. energy: -0.682 local terms energy: -238.896420 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: -162.000 (S_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: 112 Temperature: 1.200000 Total energy: -926.721981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.721981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.121981 (E_RNA) where: Base-Base interactions energy: -527.322 where: short stacking energy: -202.245 Base-Backbone interact. energy: 0.154 local terms energy: -233.953542 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -864.233994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.233994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.433994 (E_RNA) where: Base-Base interactions energy: -478.459 where: short stacking energy: -194.086 Base-Backbone interact. energy: -1.309 local terms energy: -220.666199 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -887.053945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.053945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.253945 (E_RNA) where: Base-Base interactions energy: -502.557 where: short stacking energy: -203.489 Base-Backbone interact. energy: 1.826 local terms energy: -222.522810 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: -163.800 (S_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: 112 Temperature: 1.350000 Total energy: -803.186624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.186624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.986624 (E_RNA) where: Base-Base interactions energy: -449.044 where: short stacking energy: -174.533 Base-Backbone interact. energy: -1.043 local terms energy: -192.900329 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1138.743010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.743010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.943010 (E_RNA) where: Base-Base interactions energy: -685.999 where: short stacking energy: -271.444 Base-Backbone interact. energy: -1.633 local terms energy: -287.310363 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -45.610 tors. eta vs tors. theta energy: -69.373 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1090.268768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.268768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.668768 (E_RNA) where: Base-Base interactions energy: -654.429 where: short stacking energy: -256.070 Base-Backbone interact. energy: -0.762 local terms energy: -269.476858 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: -165.600 (S_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: 113 Temperature: 1.000000 Total energy: -1015.738930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.738930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.538930 (E_RNA) where: Base-Base interactions energy: -586.640 where: short stacking energy: -244.557 Base-Backbone interact. energy: 0.140 local terms energy: -269.038803 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -991.072088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.072088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.072088 (E_RNA) where: Base-Base interactions energy: -578.803 where: short stacking energy: -253.701 Base-Backbone interact. energy: 0.135 local terms energy: -250.403411 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: -162.000 (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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -967.776959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.776959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.976959 (E_RNA) where: Base-Base interactions energy: -539.038 where: short stacking energy: -222.221 Base-Backbone interact. energy: -1.016 local terms energy: -263.923060 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -66.738 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -955.444562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.444562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.644562 (E_RNA) where: Base-Base interactions energy: -542.692 where: short stacking energy: -213.800 Base-Backbone interact. energy: -1.580 local terms energy: -247.372523 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -896.469125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.469125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.669125 (E_RNA) where: Base-Base interactions energy: -497.849 where: short stacking energy: -208.389 Base-Backbone interact. energy: -0.682 local terms energy: -234.137619 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -894.023299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.023299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.223299 (E_RNA) where: Base-Base interactions energy: -488.585 where: short stacking energy: -190.884 Base-Backbone interact. energy: -1.309 local terms energy: -240.329569 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -862.951982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.951982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.951982 (E_RNA) where: Base-Base interactions energy: -485.269 where: short stacking energy: -193.864 Base-Backbone interact. energy: 0.717 local terms energy: -225.400263 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -806.726485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.726485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.326485 (E_RNA) where: Base-Base interactions energy: -453.925 where: short stacking energy: -189.256 Base-Backbone interact. energy: -0.336 local terms energy: -194.064855 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: -158.400 (S_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: 114 Temperature: 0.900000 Total energy: -1098.704382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.704382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.904382 (E_RNA) where: Base-Base interactions energy: -648.693 where: short stacking energy: -249.439 Base-Backbone interact. energy: -2.686 local terms energy: -283.525696 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1096.125126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.125126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.925126 (E_RNA) where: Base-Base interactions energy: -647.590 where: short stacking energy: -260.661 Base-Backbone interact. energy: 0.256 local terms energy: -288.591742 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: -160.200 (S_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: 114 Temperature: 1.000000 Total energy: -1027.010655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.010655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.010655 (E_RNA) where: Base-Base interactions energy: -587.291 where: short stacking energy: -236.106 Base-Backbone interact. energy: -0.806 local terms energy: -276.913333 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -988.962294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.962294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.762294 (E_RNA) where: Base-Base interactions energy: -563.711 where: short stacking energy: -240.379 Base-Backbone interact. energy: -0.560 local terms energy: -264.491485 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: -160.200 (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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -991.741492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.741492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.941492 (E_RNA) where: Base-Base interactions energy: -562.493 where: short stacking energy: -238.086 Base-Backbone interact. energy: -0.461 local terms energy: -273.987064 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -63.376 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -968.685876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.685876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.885876 (E_RNA) where: Base-Base interactions energy: -541.114 where: short stacking energy: -224.140 Base-Backbone interact. energy: -0.666 local terms energy: -263.105042 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -908.054028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.054028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.254028 (E_RNA) where: Base-Base interactions energy: -512.008 where: short stacking energy: -203.004 Base-Backbone interact. energy: -1.636 local terms energy: -230.610175 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -866.215998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.215998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.015998 (E_RNA) where: Base-Base interactions energy: -487.526 where: short stacking energy: -189.843 Base-Backbone interact. energy: -0.751 local terms energy: -217.739635 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: -160.200 (S_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: 114 Temperature: 1.300000 Total energy: -855.762632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.762632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.962632 (E_RNA) where: Base-Base interactions energy: -489.599 where: short stacking energy: -178.752 Base-Backbone interact. energy: 2.199 local terms energy: -204.562939 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: -163.800 (S_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: -801.832741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.832741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.832741 (E_RNA) where: Base-Base interactions energy: -461.898 where: short stacking energy: -179.166 Base-Backbone interact. energy: 0.028 local terms energy: -177.962219 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: -162.000 (S_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: 115 Temperature: 0.900000 Total energy: -1097.674982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.674982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.074982 (E_RNA) where: Base-Base interactions energy: -647.395 where: short stacking energy: -245.973 Base-Backbone interact. energy: -1.099 local terms energy: -283.580547 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1105.217773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.217773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.617773 (E_RNA) where: Base-Base interactions energy: -651.945 where: short stacking energy: -250.027 Base-Backbone interact. energy: 2.558 local terms energy: -290.231442 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: -165.600 (S_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: 115 Temperature: 1.000000 Total energy: -1034.367311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.367311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.567311 (E_RNA) where: Base-Base interactions energy: -585.402 where: short stacking energy: -237.222 Base-Backbone interact. energy: -1.854 local terms energy: -283.311245 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -69.932 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1016.095825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.095825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.295825 (E_RNA) where: Base-Base interactions energy: -571.148 where: short stacking energy: -251.305 Base-Backbone interact. energy: 0.340 local terms energy: -281.487411 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -70.497 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -995.241062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.241062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.641062 (E_RNA) where: Base-Base interactions energy: -560.889 where: short stacking energy: -237.198 Base-Backbone interact. energy: -1.549 local terms energy: -267.202773 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -66.701 Dist. restrs. and SS energy: -165.600 (S_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: 115 Temperature: 1.150000 Total energy: -948.635697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.635697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.435697 (E_RNA) where: Base-Base interactions energy: -530.531 where: short stacking energy: -220.247 Base-Backbone interact. energy: -1.403 local terms energy: -256.501443 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -888.044729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.044729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.844729 (E_RNA) where: Base-Base interactions energy: -501.834 where: short stacking energy: -201.504 Base-Backbone interact. energy: -0.878 local terms energy: -225.132393 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -63.081 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -869.990341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.990341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.590341 (E_RNA) where: Base-Base interactions energy: -480.774 where: short stacking energy: -182.470 Base-Backbone interact. energy: -1.352 local terms energy: -229.464162 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -875.916573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.916573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.716573 (E_RNA) where: Base-Base interactions energy: -467.073 where: short stacking energy: -187.834 Base-Backbone interact. energy: 0.071 local terms energy: -248.715098 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -841.081096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.081096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.481096 (E_RNA) where: Base-Base interactions energy: -477.783 where: short stacking energy: -189.965 Base-Backbone interact. energy: -1.803 local terms energy: -204.895410 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1114.493946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.493946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.893946 (E_RNA) where: Base-Base interactions energy: -671.639 where: short stacking energy: -260.358 Base-Backbone interact. energy: -0.845 local terms energy: -276.409451 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -69.701 Dist. restrs. and SS energy: -165.600 (S_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: 116 Temperature: 0.950000 Total energy: -1089.360073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.760073 (E_RNA) where: Base-Base interactions energy: -660.423 where: short stacking energy: -263.230 Base-Backbone interact. energy: -1.909 local terms energy: -261.428325 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1026.205203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.205203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.405203 (E_RNA) where: Base-Base interactions energy: -570.185 where: short stacking energy: -251.996 Base-Backbone interact. energy: -1.345 local terms energy: -290.876024 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -992.486358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.486358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.686358 (E_RNA) where: Base-Base interactions energy: -551.452 where: short stacking energy: -220.120 Base-Backbone interact. energy: -0.563 local terms energy: -276.670852 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -976.629014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.629014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.429014 (E_RNA) where: Base-Base interactions energy: -554.181 where: short stacking energy: -234.071 Base-Backbone interact. energy: -0.278 local terms energy: -261.970316 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: -160.200 (S_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: 116 Temperature: 1.150000 Total energy: -929.097108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.097108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.297108 (E_RNA) where: Base-Base interactions energy: -533.469 where: short stacking energy: -210.130 Base-Backbone interact. energy: 0.456 local terms energy: -232.284617 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -916.769037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.769037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.769037 (E_RNA) where: Base-Base interactions energy: -513.362 where: short stacking energy: -202.347 Base-Backbone interact. energy: -0.022 local terms energy: -241.384763 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: -162.000 (S_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: 116 Temperature: 1.250000 Total energy: -869.458332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.458332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.658332 (E_RNA) where: Base-Base interactions energy: -491.346 where: short stacking energy: -211.770 Base-Backbone interact. energy: 0.700 local terms energy: -215.012613 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -866.342307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.342307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.342307 (E_RNA) where: Base-Base interactions energy: -496.955 where: short stacking energy: -195.393 Base-Backbone interact. energy: -0.472 local terms energy: -206.915124 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -787.654662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.654662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.054662 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -145.751 Base-Backbone interact. energy: -1.416 local terms energy: -208.755423 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1130.556583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.556583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.956583 (E_RNA) where: Base-Base interactions energy: -675.661 where: short stacking energy: -267.269 Base-Backbone interact. energy: -1.363 local terms energy: -287.932739 where: bonds (distance) C4'-P energy: -59.145 bonds (distance) P-C4' energy: -63.600 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: -165.600 (S_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: 117 Temperature: 0.950000 Total energy: -1093.614515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.614515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.014515 (E_RNA) where: Base-Base interactions energy: -648.260 where: short stacking energy: -256.199 Base-Backbone interact. energy: -2.068 local terms energy: -277.686996 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1020.288388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.288388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.688388 (E_RNA) where: Base-Base interactions energy: -578.863 where: short stacking energy: -246.967 Base-Backbone interact. energy: -0.378 local terms energy: -275.446982 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1026.969871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.969871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.369871 (E_RNA) where: Base-Base interactions energy: -586.692 where: short stacking energy: -235.397 Base-Backbone interact. energy: -2.131 local terms energy: -272.547019 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -966.821037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.821037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.021037 (E_RNA) where: Base-Base interactions energy: -552.771 where: short stacking energy: -222.519 Base-Backbone interact. energy: 1.625 local terms energy: -251.874902 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -928.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.729867 (E_RNA) where: Base-Base interactions energy: -523.626 where: short stacking energy: -229.304 Base-Backbone interact. energy: 1.338 local terms energy: -246.441750 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -915.197069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.197069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.197069 (E_RNA) where: Base-Base interactions energy: -508.285 where: short stacking energy: -196.313 Base-Backbone interact. energy: 0.662 local terms energy: -245.574872 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: -162.000 (S_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: 117 Temperature: 1.250000 Total energy: -877.849451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.849451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.849451 (E_RNA) where: Base-Base interactions energy: -479.860 where: short stacking energy: -199.839 Base-Backbone interact. energy: 3.046 local terms energy: -239.035669 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: -162.000 (S_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: 117 Temperature: 1.300000 Total energy: -867.387426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.387426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.987426 (E_RNA) where: Base-Base interactions energy: -474.324 where: short stacking energy: -182.725 Base-Backbone interact. energy: -0.688 local terms energy: -233.974947 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -813.447558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.447558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.447558 (E_RNA) where: Base-Base interactions energy: -447.372 where: short stacking energy: -164.557 Base-Backbone interact. energy: 2.996 local terms energy: -207.071826 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1134.085858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.085858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.485858 (E_RNA) where: Base-Base interactions energy: -692.063 where: short stacking energy: -255.814 Base-Backbone interact. energy: -1.736 local terms energy: -274.686946 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -67.998 Dist. restrs. and SS energy: -165.600 (S_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: 118 Temperature: 0.950000 Total energy: -1092.512223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.512223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.112223 (E_RNA) where: Base-Base interactions energy: -664.169 where: short stacking energy: -260.499 Base-Backbone interact. energy: -0.874 local terms energy: -269.069094 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1026.504689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.504689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.704689 (E_RNA) where: Base-Base interactions energy: -603.573 where: short stacking energy: -241.645 Base-Backbone interact. energy: 0.883 local terms energy: -260.014498 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -63.934 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1002.280718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.280718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.480718 (E_RNA) where: Base-Base interactions energy: -581.550 where: short stacking energy: -234.912 Base-Backbone interact. energy: -0.643 local terms energy: -256.286910 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -975.413745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.413745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.813745 (E_RNA) where: Base-Base interactions energy: -562.095 where: short stacking energy: -234.331 Base-Backbone interact. energy: 0.551 local terms energy: -248.270219 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: -165.600 (S_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: 118 Temperature: 1.150000 Total energy: -904.356642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.356642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.756642 (E_RNA) where: Base-Base interactions energy: -507.804 where: short stacking energy: -220.232 Base-Backbone interact. energy: 4.733 local terms energy: -244.685578 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -923.281846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.281846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.281846 (E_RNA) where: Base-Base interactions energy: -540.896 where: short stacking energy: -219.583 Base-Backbone interact. energy: -2.891 local terms energy: -217.494170 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: -162.000 (S_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: 118 Temperature: 1.250000 Total energy: -878.629211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.629211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.029211 (E_RNA) where: Base-Base interactions energy: -488.009 where: short stacking energy: -211.930 Base-Backbone interact. energy: -1.145 local terms energy: -232.875170 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: -156.600 (S_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: 118 Temperature: 1.300000 Total energy: -842.227649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.227649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.827649 (E_RNA) where: Base-Base interactions energy: -468.590 where: short stacking energy: -182.308 Base-Backbone interact. energy: -1.132 local terms energy: -214.105577 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -780.930052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.930052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.530052 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -167.109 Base-Backbone interact. energy: 0.978 local terms energy: -205.608266 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1124.142995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.142995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.342995 (E_RNA) where: Base-Base interactions energy: -671.072 where: short stacking energy: -259.824 Base-Backbone interact. energy: -0.204 local terms energy: -289.067036 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -63.535 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -163.800 (S_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: 119 Temperature: 0.950000 Total energy: -1118.217585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.217585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.617585 (E_RNA) where: Base-Base interactions energy: -661.212 where: short stacking energy: -248.710 Base-Backbone interact. energy: -0.612 local terms energy: -290.793497 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -69.081 Dist. restrs. and SS energy: -165.600 (S_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: 119 Temperature: 1.000000 Total energy: -1024.963194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.963194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.363194 (E_RNA) where: Base-Base interactions energy: -587.421 where: short stacking energy: -250.848 Base-Backbone interact. energy: 2.949 local terms energy: -274.890983 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -74.832 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -977.324338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.324338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.324338 (E_RNA) where: Base-Base interactions energy: -548.552 where: short stacking energy: -231.907 Base-Backbone interact. energy: 0.510 local terms energy: -267.282527 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: -162.000 (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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -974.333218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.333218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.733218 (E_RNA) where: Base-Base interactions energy: -550.672 where: short stacking energy: -238.634 Base-Backbone interact. energy: -0.588 local terms energy: -257.473175 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -968.874105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.874105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.874105 (E_RNA) where: Base-Base interactions energy: -551.677 where: short stacking energy: -213.343 Base-Backbone interact. energy: 0.104 local terms energy: -255.301186 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: -162.000 (S_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: -910.915596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.915596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.915596 (E_RNA) where: Base-Base interactions energy: -526.667 where: short stacking energy: -212.846 Base-Backbone interact. energy: -1.769 local terms energy: -220.479522 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: -162.000 (S_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: 119 Temperature: 1.250000 Total energy: -892.302161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.302161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.302161 (E_RNA) where: Base-Base interactions energy: -507.857 where: short stacking energy: -209.252 Base-Backbone interact. energy: -1.761 local terms energy: -220.683690 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: -162.000 (S_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: 119 Temperature: 1.300000 Total energy: -865.036172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.036172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.236172 (E_RNA) where: Base-Base interactions energy: -483.688 where: short stacking energy: -169.006 Base-Backbone interact. energy: 1.376 local terms energy: -218.924530 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: -163.800 (S_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: 119 Temperature: 1.350000 Total energy: -795.817070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.817070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.417070 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -161.475 Base-Backbone interact. energy: 0.096 local terms energy: -224.737611 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: -158.400 (S_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: 120 Temperature: 0.900000 Total energy: -1121.388044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.388044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.788044 (E_RNA) where: Base-Base interactions energy: -697.288 where: short stacking energy: -267.058 Base-Backbone interact. energy: -0.865 local terms energy: -257.635675 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1123.758652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.758652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.158652 (E_RNA) where: Base-Base interactions energy: -679.449 where: short stacking energy: -253.141 Base-Backbone interact. energy: -1.906 local terms energy: -276.803355 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: -165.600 (S_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: 120 Temperature: 1.000000 Total energy: -1040.220279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.220279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.820279 (E_RNA) where: Base-Base interactions energy: -605.874 where: short stacking energy: -244.857 Base-Backbone interact. energy: -0.273 local terms energy: -275.672954 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -994.870758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.870758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.070758 (E_RNA) where: Base-Base interactions energy: -566.054 where: short stacking energy: -234.531 Base-Backbone interact. energy: -0.165 local terms energy: -264.852087 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -978.849402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.849402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.249402 (E_RNA) where: Base-Base interactions energy: -549.509 where: short stacking energy: -229.680 Base-Backbone interact. energy: -2.203 local terms energy: -261.537908 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -953.846139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.846139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.446139 (E_RNA) where: Base-Base interactions energy: -539.813 where: short stacking energy: -214.859 Base-Backbone interact. energy: -1.351 local terms energy: -254.282688 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -920.751664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.751664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.751664 (E_RNA) where: Base-Base interactions energy: -500.396 where: short stacking energy: -207.400 Base-Backbone interact. energy: -1.234 local terms energy: -257.121463 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: -162.000 (S_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: 120 Temperature: 1.250000 Total energy: -883.220251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.220251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.220251 (E_RNA) where: Base-Base interactions energy: -503.036 where: short stacking energy: -202.482 Base-Backbone interact. energy: -0.550 local terms energy: -217.633837 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: -162.000 (S_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: 120 Temperature: 1.300000 Total energy: -868.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.153622 (E_RNA) where: Base-Base interactions energy: -496.944 where: short stacking energy: -198.526 Base-Backbone interact. energy: 1.220 local terms energy: -209.429455 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: -163.800 (S_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: -821.974605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.974605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.974605 (E_RNA) where: Base-Base interactions energy: -442.911 where: short stacking energy: -175.664 Base-Backbone interact. energy: 5.010 local terms energy: -222.073986 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: -162.000 (S_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: 121 Temperature: 0.900000 Total energy: -1138.450431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.450431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.850431 (E_RNA) where: Base-Base interactions energy: -680.698 where: short stacking energy: -261.646 Base-Backbone interact. energy: 1.526 local terms energy: -293.678506 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -65.277 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -68.338 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1113.066928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.066928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.866928 (E_RNA) where: Base-Base interactions energy: -678.200 where: short stacking energy: -252.600 Base-Backbone interact. energy: 0.859 local terms energy: -275.526402 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -72.019 Dist. restrs. and SS energy: -160.200 (S_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: 121 Temperature: 1.000000 Total energy: -1014.445342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.445342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.645342 (E_RNA) where: Base-Base interactions energy: -576.079 where: short stacking energy: -241.909 Base-Backbone interact. energy: -1.352 local terms energy: -273.213746 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -73.070 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -987.263218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.263218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.463218 (E_RNA) where: Base-Base interactions energy: -569.745 where: short stacking energy: -238.342 Base-Backbone interact. energy: -0.226 local terms energy: -253.492278 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -981.590910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.590910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.790910 (E_RNA) where: Base-Base interactions energy: -556.308 where: short stacking energy: -235.156 Base-Backbone interact. energy: -1.145 local terms energy: -260.337888 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -986.312808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.312808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.112808 (E_RNA) where: Base-Base interactions energy: -568.242 where: short stacking energy: -236.649 Base-Backbone interact. energy: 2.080 local terms energy: -259.950927 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -69.653 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -936.956861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.956861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.356861 (E_RNA) where: Base-Base interactions energy: -522.800 where: short stacking energy: -202.612 Base-Backbone interact. energy: -0.556 local terms energy: -248.000484 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -878.562684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.562684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.962684 (E_RNA) where: Base-Base interactions energy: -489.347 where: short stacking energy: -194.029 Base-Backbone interact. energy: 2.286 local terms energy: -225.902167 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -858.987535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.987535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.587535 (E_RNA) where: Base-Base interactions energy: -478.459 where: short stacking energy: -185.195 Base-Backbone interact. energy: 6.388 local terms energy: -228.517142 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -817.011423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.011423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.211423 (E_RNA) where: Base-Base interactions energy: -446.400 where: short stacking energy: -180.441 Base-Backbone interact. energy: 0.353 local terms energy: -207.164269 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1127.979760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.979760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.979760 (E_RNA) where: Base-Base interactions energy: -689.155 where: short stacking energy: -267.978 Base-Backbone interact. energy: 1.795 local terms energy: -278.619490 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1112.098308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.098308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.098308 (E_RNA) where: Base-Base interactions energy: -676.329 where: short stacking energy: -256.855 Base-Backbone interact. energy: -0.867 local terms energy: -272.902898 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1021.341581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.341581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.741581 (E_RNA) where: Base-Base interactions energy: -593.668 where: short stacking energy: -255.476 Base-Backbone interact. energy: -0.160 local terms energy: -261.913419 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -63.820 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1020.849999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.849999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.049999 (E_RNA) where: Base-Base interactions energy: -587.439 where: short stacking energy: -254.379 Base-Backbone interact. energy: -2.004 local terms energy: -267.606464 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -72.994 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -987.043138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.043138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.043138 (E_RNA) where: Base-Base interactions energy: -570.264 where: short stacking energy: -236.738 Base-Backbone interact. energy: -0.578 local terms energy: -254.201540 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -965.470747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.470747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.470747 (E_RNA) where: Base-Base interactions energy: -557.552 where: short stacking energy: -228.620 Base-Backbone interact. energy: 2.762 local terms energy: -248.680880 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -912.688056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.688056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.488056 (E_RNA) where: Base-Base interactions energy: -505.225 where: short stacking energy: -206.841 Base-Backbone interact. energy: -0.956 local terms energy: -246.307082 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -884.888508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.888508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.088508 (E_RNA) where: Base-Base interactions energy: -501.122 where: short stacking energy: -190.815 Base-Backbone interact. energy: 0.210 local terms energy: -220.176513 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -57.071 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -894.873460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.873460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.473460 (E_RNA) where: Base-Base interactions energy: -510.349 where: short stacking energy: -200.951 Base-Backbone interact. energy: 1.621 local terms energy: -227.745030 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -792.394414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.394414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.194414 (E_RNA) where: Base-Base interactions energy: -451.394 where: short stacking energy: -166.376 Base-Backbone interact. energy: 0.329 local terms energy: -181.129248 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: -160.200 (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: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1117.864929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.864929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.264929 (E_RNA) where: Base-Base interactions energy: -666.645 where: short stacking energy: -248.824 Base-Backbone interact. energy: -1.314 local terms energy: -284.305478 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: -165.600 (S_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: 123 Temperature: 0.950000 Total energy: -1124.292408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.292408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.692408 (E_RNA) where: Base-Base interactions energy: -676.927 where: short stacking energy: -249.822 Base-Backbone interact. energy: -0.389 local terms energy: -281.375969 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -66.714 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1012.978883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.978883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.778883 (E_RNA) where: Base-Base interactions energy: -574.680 where: short stacking energy: -245.790 Base-Backbone interact. energy: 0.806 local terms energy: -278.904523 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. 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: -1014.999368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.999368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.399368 (E_RNA) where: Base-Base interactions energy: -582.042 where: short stacking energy: -228.154 Base-Backbone interact. energy: -0.959 local terms energy: -266.399246 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -64.337 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: -165.600 (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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -993.228549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.228549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.628549 (E_RNA) where: Base-Base interactions energy: -566.409 where: short stacking energy: -238.611 Base-Backbone interact. energy: -1.203 local terms energy: -260.016356 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: -165.600 (S_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: 123 Temperature: 1.150000 Total energy: -972.525320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.525320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.125320 (E_RNA) where: Base-Base interactions energy: -575.346 where: short stacking energy: -236.959 Base-Backbone interact. energy: 0.184 local terms energy: -238.963257 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -929.397288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.397288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.597288 (E_RNA) where: Base-Base interactions energy: -532.893 where: short stacking energy: -211.265 Base-Backbone interact. energy: 1.664 local terms energy: -234.368787 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -912.258482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.258482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.258482 (E_RNA) where: Base-Base interactions energy: -498.075 where: short stacking energy: -204.427 Base-Backbone interact. energy: 1.018 local terms energy: -253.201332 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -60.213 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -894.696327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.696327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.696327 (E_RNA) where: Base-Base interactions energy: -512.763 where: short stacking energy: -205.101 Base-Backbone interact. energy: -0.197 local terms energy: -219.736266 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -758.830148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.830148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.430148 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -176.301 Base-Backbone interact. energy: -0.835 local terms energy: -173.175254 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: -149.400 (S_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: 124 Temperature: 0.900000 Total energy: -1142.109922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.109922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.309922 (E_RNA) where: Base-Base interactions energy: -681.558 where: short stacking energy: -257.521 Base-Backbone interact. energy: -1.257 local terms energy: -295.495226 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -74.463 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1116.888485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.888485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.888485 (E_RNA) where: Base-Base interactions energy: -686.897 where: short stacking energy: -270.508 Base-Backbone interact. energy: 1.472 local terms energy: -269.463410 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -78.045 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1029.754240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.754240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.154240 (E_RNA) where: Base-Base interactions energy: -589.077 where: short stacking energy: -242.258 Base-Backbone interact. energy: -0.555 local terms energy: -274.522839 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1038.790566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.790566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.190566 (E_RNA) where: Base-Base interactions energy: -591.629 where: short stacking energy: -242.002 Base-Backbone interact. energy: -0.364 local terms energy: -281.197862 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -990.570653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.570653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.570653 (E_RNA) where: Base-Base interactions energy: -578.382 where: short stacking energy: -210.385 Base-Backbone interact. energy: -1.181 local terms energy: -249.008350 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -939.142393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.142393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.342393 (E_RNA) where: Base-Base interactions energy: -524.285 where: short stacking energy: -208.885 Base-Backbone interact. energy: -1.717 local terms energy: -249.340099 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -937.412070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.412070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.812070 (E_RNA) where: Base-Base interactions energy: -535.944 where: short stacking energy: -215.084 Base-Backbone interact. energy: 0.055 local terms energy: -235.923339 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -58.635 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -904.983912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.983912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.783912 (E_RNA) where: Base-Base interactions energy: -537.189 where: short stacking energy: -204.664 Base-Backbone interact. energy: -0.923 local terms energy: -206.671477 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -870.277104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.277104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.677104 (E_RNA) where: Base-Base interactions energy: -486.758 where: short stacking energy: -207.132 Base-Backbone interact. energy: -0.532 local terms energy: -217.387447 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: -165.600 (S_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: -774.527453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.527453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.927453 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.767 local terms energy: -181.461430 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: -156.600 (S_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: 125 Temperature: 0.900000 Total energy: -1156.459622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.459622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.859622 (E_RNA) where: Base-Base interactions energy: -698.673 where: short stacking energy: -274.244 Base-Backbone interact. energy: -2.201 local terms energy: -289.985604 where: bonds (distance) C4'-P energy: -63.227 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1090.174069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.174069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.574069 (E_RNA) where: Base-Base interactions energy: -649.669 where: short stacking energy: -241.495 Base-Backbone interact. energy: 0.180 local terms energy: -275.084743 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1026.960138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.960138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.360138 (E_RNA) where: Base-Base interactions energy: -588.496 where: short stacking energy: -257.911 Base-Backbone interact. energy: -1.676 local terms energy: -271.188230 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1037.120866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.120866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.120866 (E_RNA) where: Base-Base interactions energy: -599.311 where: short stacking energy: -244.052 Base-Backbone interact. energy: -0.519 local terms energy: -275.290737 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -70.266 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -977.156927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.156927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.556927 (E_RNA) where: Base-Base interactions energy: -580.532 where: short stacking energy: -223.507 Base-Backbone interact. energy: -1.751 local terms energy: -229.273782 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -963.203405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.203405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.003405 (E_RNA) where: Base-Base interactions energy: -534.924 where: short stacking energy: -222.493 Base-Backbone interact. energy: -0.395 local terms energy: -267.684376 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -943.453610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.453610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.253610 (E_RNA) where: Base-Base interactions energy: -538.595 where: short stacking energy: -230.411 Base-Backbone interact. energy: -1.659 local terms energy: -242.999345 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -891.029979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.029979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.429979 (E_RNA) where: Base-Base interactions energy: -489.416 where: short stacking energy: -201.185 Base-Backbone interact. energy: -0.455 local terms energy: -235.558550 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -871.502755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.502755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.502755 (E_RNA) where: Base-Base interactions energy: -478.759 where: short stacking energy: -194.377 Base-Backbone interact. energy: 1.922 local terms energy: -232.665407 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -825.004000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.004000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.204000 (E_RNA) where: Base-Base interactions energy: -465.056 where: short stacking energy: -177.835 Base-Backbone interact. energy: -1.793 local terms energy: -194.354425 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1145.990809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.990809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.190809 (E_RNA) where: Base-Base interactions energy: -696.148 where: short stacking energy: -247.186 Base-Backbone interact. energy: -1.562 local terms energy: -284.480139 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1095.669942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.669942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.869942 (E_RNA) where: Base-Base interactions energy: -637.838 where: short stacking energy: -246.054 Base-Backbone interact. energy: -1.228 local terms energy: -292.803882 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1050.456443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.456443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.856443 (E_RNA) where: Base-Base interactions energy: -627.992 where: short stacking energy: -259.405 Base-Backbone interact. energy: 0.020 local terms energy: -256.885162 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -998.168321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.168321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.368321 (E_RNA) where: Base-Base interactions energy: -562.131 where: short stacking energy: -231.215 Base-Backbone interact. energy: -0.694 local terms energy: -271.543251 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -985.344089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.344089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.344089 (E_RNA) where: Base-Base interactions energy: -581.228 where: short stacking energy: -234.245 Base-Backbone interact. energy: 1.233 local terms energy: -243.348859 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -958.819524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.819524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.219524 (E_RNA) where: Base-Base interactions energy: -547.218 where: short stacking energy: -221.179 Base-Backbone interact. energy: -0.640 local terms energy: -245.360909 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -929.705624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.705624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.905624 (E_RNA) where: Base-Base interactions energy: -518.577 where: short stacking energy: -217.823 Base-Backbone interact. energy: 0.148 local terms energy: -247.475815 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -909.246285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.246285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.446285 (E_RNA) where: Base-Base interactions energy: -507.959 where: short stacking energy: -215.307 Base-Backbone interact. energy: -1.134 local terms energy: -236.352824 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -861.290372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.290372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.090372 (E_RNA) where: Base-Base interactions energy: -498.115 where: short stacking energy: -208.213 Base-Backbone interact. energy: 0.096 local terms energy: -203.071093 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -58.196 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -800.953296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.953296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.753296 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.496 local terms energy: -211.641245 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1144.306069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.306069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.706069 (E_RNA) where: Base-Base interactions energy: -706.283 where: short stacking energy: -254.610 Base-Backbone interact. energy: -0.972 local terms energy: -271.450247 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: -165.600 (S_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: 127 Temperature: 0.950000 Total energy: -1091.005327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.005327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.005327 (E_RNA) where: Base-Base interactions energy: -648.762 where: short stacking energy: -250.544 Base-Backbone interact. energy: -2.359 local terms energy: -277.883653 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1089.938225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.938225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.538225 (E_RNA) where: Base-Base interactions energy: -643.609 where: short stacking energy: -238.912 Base-Backbone interact. energy: -0.567 local terms energy: -287.362236 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1012.855457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.855457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.855457 (E_RNA) where: Base-Base interactions energy: -571.057 where: short stacking energy: -215.278 Base-Backbone interact. energy: -1.973 local terms energy: -277.824672 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: -162.000 (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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -981.927992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.927992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.127992 (E_RNA) where: Base-Base interactions energy: -561.037 where: short stacking energy: -239.083 Base-Backbone interact. energy: -0.460 local terms energy: -256.630310 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -945.971490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.971490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.371490 (E_RNA) where: Base-Base interactions energy: -535.402 where: short stacking energy: -213.100 Base-Backbone interact. energy: -2.789 local terms energy: -242.180572 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -937.042475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.042475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.042475 (E_RNA) where: Base-Base interactions energy: -530.509 where: short stacking energy: -208.980 Base-Backbone interact. energy: -1.222 local terms energy: -243.310906 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -910.131572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.131572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.731572 (E_RNA) where: Base-Base interactions energy: -514.915 where: short stacking energy: -211.329 Base-Backbone interact. energy: -0.664 local terms energy: -236.152462 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -841.992854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.992854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.192854 (E_RNA) where: Base-Base interactions energy: -476.247 where: short stacking energy: -178.684 Base-Backbone interact. energy: 3.580 local terms energy: -205.525899 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: -163.800 (S_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: -814.699842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.699842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.299842 (E_RNA) where: Base-Base interactions energy: -468.079 where: short stacking energy: -194.318 Base-Backbone interact. energy: 1.296 local terms energy: -189.516780 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: -158.400 (S_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: 128 Temperature: 0.900000 Total energy: -1152.920359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.920359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.320359 (E_RNA) where: Base-Base interactions energy: -700.538 where: short stacking energy: -262.738 Base-Backbone interact. energy: -0.620 local terms energy: -286.162984 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -69.777 Dist. restrs. and SS energy: -165.600 (S_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: 128 Temperature: 0.950000 Total energy: -1077.248792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.248792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.248792 (E_RNA) where: Base-Base interactions energy: -648.362 where: short stacking energy: -248.934 Base-Backbone interact. energy: 0.206 local terms energy: -267.092051 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -71.875 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1089.635948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.635948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.035948 (E_RNA) where: Base-Base interactions energy: -645.889 where: short stacking energy: -254.391 Base-Backbone interact. energy: -1.998 local terms energy: -276.148763 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1008.199947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.199947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.799947 (E_RNA) where: Base-Base interactions energy: -572.968 where: short stacking energy: -228.002 Base-Backbone interact. energy: -0.499 local terms energy: -276.332854 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -68.856 Dist. restrs. and SS energy: -158.400 (S_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: 128 Temperature: 1.100000 Total energy: -949.173335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.173335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.373335 (E_RNA) where: Base-Base interactions energy: -527.076 where: short stacking energy: -211.002 Base-Backbone interact. energy: -0.280 local terms energy: -258.016801 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -905.673607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.673607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.873607 (E_RNA) where: Base-Base interactions energy: -498.118 where: short stacking energy: -205.853 Base-Backbone interact. energy: -0.978 local terms energy: -242.777987 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: -163.800 (S_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: 128 Temperature: 1.200000 Total energy: -955.538195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.538195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.938195 (E_RNA) where: Base-Base interactions energy: -526.598 where: short stacking energy: -213.048 Base-Backbone interact. energy: -1.852 local terms energy: -261.488243 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -913.958301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.958301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.758301 (E_RNA) where: Base-Base interactions energy: -504.893 where: short stacking energy: -209.648 Base-Backbone interact. energy: -0.007 local terms energy: -248.858054 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: -160.200 (S_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: 128 Temperature: 1.300000 Total energy: -869.096742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.096742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.096742 (E_RNA) where: Base-Base interactions energy: -485.222 where: short stacking energy: -219.200 Base-Backbone interact. energy: -1.055 local terms energy: -220.818976 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -836.842056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.842056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.042056 (E_RNA) where: Base-Base interactions energy: -451.237 where: short stacking energy: -189.166 Base-Backbone interact. energy: 1.380 local terms energy: -223.184584 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1165.978917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.978917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.378917 (E_RNA) where: Base-Base interactions energy: -723.652 where: short stacking energy: -267.969 Base-Backbone interact. energy: -1.178 local terms energy: -275.549266 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -71.752 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1097.222659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.222659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.622659 (E_RNA) where: Base-Base interactions energy: -648.042 where: short stacking energy: -255.245 Base-Backbone interact. energy: -0.539 local terms energy: -283.042021 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: -165.600 (S_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: 129 Temperature: 1.000000 Total energy: -1090.399231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.399231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.399231 (E_RNA) where: Base-Base interactions energy: -653.195 where: short stacking energy: -258.888 Base-Backbone interact. energy: -0.789 local terms energy: -274.414653 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -990.207942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.207942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.607942 (E_RNA) where: Base-Base interactions energy: -571.325 where: short stacking energy: -226.900 Base-Backbone interact. energy: -1.277 local terms energy: -252.006678 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -991.677309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.677309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.077309 (E_RNA) where: Base-Base interactions energy: -553.488 where: short stacking energy: -233.841 Base-Backbone interact. energy: 0.214 local terms energy: -272.802949 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -72.014 Dist. restrs. and SS energy: -165.600 (S_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: -972.772519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.772519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.572519 (E_RNA) where: Base-Base interactions energy: -569.349 where: short stacking energy: -219.858 Base-Backbone interact. energy: 0.747 local terms energy: -243.970626 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: -160.200 (S_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: 129 Temperature: 1.200000 Total energy: -898.790277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.790277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.790277 (E_RNA) where: Base-Base interactions energy: -502.013 where: short stacking energy: -205.068 Base-Backbone interact. energy: -0.678 local terms energy: -234.099562 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -63.905 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -923.971236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.971236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.771236 (E_RNA) where: Base-Base interactions energy: -508.405 where: short stacking energy: -202.634 Base-Backbone interact. energy: -0.337 local terms energy: -255.029267 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: -160.200 (S_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: 129 Temperature: 1.300000 Total energy: -846.474983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.474983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.074983 (E_RNA) where: Base-Base interactions energy: -468.583 where: short stacking energy: -191.627 Base-Backbone interact. energy: -0.940 local terms energy: -218.551887 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -822.656920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.656920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.856920 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -178.544 Base-Backbone interact. energy: -1.841 local terms energy: -231.900724 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1172.648241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.648241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.448241 (E_RNA) where: Base-Base interactions energy: -721.047 where: short stacking energy: -263.393 Base-Backbone interact. energy: -0.638 local terms energy: -290.763746 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1088.577334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.577334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.577334 (E_RNA) where: Base-Base interactions energy: -647.407 where: short stacking energy: -252.923 Base-Backbone interact. energy: -1.149 local terms energy: -278.020754 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1063.290750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.290750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.690750 (E_RNA) where: Base-Base interactions energy: -608.307 where: short stacking energy: -231.034 Base-Backbone interact. energy: 4.230 local terms energy: -293.614103 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -996.358892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.358892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.358892 (E_RNA) where: Base-Base interactions energy: -558.507 where: short stacking energy: -232.083 Base-Backbone interact. energy: -0.168 local terms energy: -275.683383 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -982.537590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.537590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.537590 (E_RNA) where: Base-Base interactions energy: -561.746 where: short stacking energy: -214.121 Base-Backbone interact. energy: -2.058 local terms energy: -256.733632 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -947.526121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.526121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.526121 (E_RNA) where: Base-Base interactions energy: -538.233 where: short stacking energy: -231.683 Base-Backbone interact. energy: -0.683 local terms energy: -246.610495 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: -162.000 (S_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: 130 Temperature: 1.200000 Total energy: -908.574989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.574989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.574989 (E_RNA) where: Base-Base interactions energy: -506.386 where: short stacking energy: -212.314 Base-Backbone interact. energy: -0.016 local terms energy: -240.172740 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -902.532460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.532460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.132460 (E_RNA) where: Base-Base interactions energy: -510.371 where: short stacking energy: -199.593 Base-Backbone interact. energy: 0.333 local terms energy: -234.094720 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -833.322937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.322937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.522937 (E_RNA) where: Base-Base interactions energy: -467.726 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.579 local terms energy: -210.217721 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -154.800 (S_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: -817.458742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.458742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.458742 (E_RNA) where: Base-Base interactions energy: -470.633 where: short stacking energy: -177.132 Base-Backbone interact. energy: 2.442 local terms energy: -187.267248 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: -162.000 (S_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: 131 Temperature: 0.900000 Total energy: -1163.650632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.650632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.650632 (E_RNA) where: Base-Base interactions energy: -707.386 where: short stacking energy: -259.712 Base-Backbone interact. energy: 0.517 local terms energy: -294.782285 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -66.600 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -71.653 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1120.092806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.092806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.492806 (E_RNA) where: Base-Base interactions energy: -677.972 where: short stacking energy: -260.467 Base-Backbone interact. energy: 1.586 local terms energy: -278.106388 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -165.600 (S_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: 131 Temperature: 1.000000 Total energy: -1069.576383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.576383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.976383 (E_RNA) where: Base-Base interactions energy: -643.449 where: short stacking energy: -254.620 Base-Backbone interact. energy: -0.279 local terms energy: -260.248778 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1029.025799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.025799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.025799 (E_RNA) where: Base-Base interactions energy: -592.137 where: short stacking energy: -219.734 Base-Backbone interact. energy: 0.847 local terms energy: -275.735095 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: -162.000 (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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -977.278131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.278131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.078131 (E_RNA) where: Base-Base interactions energy: -561.551 where: short stacking energy: -241.276 Base-Backbone interact. energy: 0.329 local terms energy: -255.856077 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: -160.200 (S_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: -972.604135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.604135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.404135 (E_RNA) where: Base-Base interactions energy: -553.897 where: short stacking energy: -224.823 Base-Backbone interact. energy: -1.165 local terms energy: -257.342009 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -58.845 Dist. restrs. and SS energy: -160.200 (S_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: 131 Temperature: 1.200000 Total energy: -939.269266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.269266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.669266 (E_RNA) where: Base-Base interactions energy: -530.609 where: short stacking energy: -213.729 Base-Backbone interact. energy: -1.542 local terms energy: -241.518032 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -863.144780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.144780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.144780 (E_RNA) where: Base-Base interactions energy: -482.908 where: short stacking energy: -191.908 Base-Backbone interact. energy: 0.503 local terms energy: -218.739973 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -895.722847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.722847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.722847 (E_RNA) where: Base-Base interactions energy: -505.760 where: short stacking energy: -206.942 Base-Backbone interact. energy: -0.557 local terms energy: -227.405759 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -819.537189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.537189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.537189 (E_RNA) where: Base-Base interactions energy: -461.858 where: short stacking energy: -179.282 Base-Backbone interact. energy: -0.550 local terms energy: -204.128617 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: -153.000 (S_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: 132 Temperature: 0.900000 Total energy: -1155.442045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.442045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.442045 (E_RNA) where: Base-Base interactions energy: -705.001 where: short stacking energy: -256.451 Base-Backbone interact. energy: -0.848 local terms energy: -287.592838 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -70.484 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1104.792024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.792024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.192024 (E_RNA) where: Base-Base interactions energy: -642.655 where: short stacking energy: -242.541 Base-Backbone interact. energy: -1.311 local terms energy: -295.225675 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: -165.600 (S_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: 132 Temperature: 1.000000 Total energy: -1071.711155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.711155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.711155 (E_RNA) where: Base-Base interactions energy: -617.490 where: short stacking energy: -256.617 Base-Backbone interact. energy: -2.062 local terms energy: -290.159463 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1010.396257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.396257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.596257 (E_RNA) where: Base-Base interactions energy: -601.143 where: short stacking energy: -232.880 Base-Backbone interact. energy: -1.001 local terms energy: -244.452181 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -959.137217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.137217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.537217 (E_RNA) where: Base-Base interactions energy: -538.002 where: short stacking energy: -225.079 Base-Backbone interact. energy: 2.829 local terms energy: -258.363808 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: -165.600 (S_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: -961.054110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.054110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.454110 (E_RNA) where: Base-Base interactions energy: -544.699 where: short stacking energy: -219.402 Base-Backbone interact. energy: -0.134 local terms energy: -259.621772 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: -156.600 (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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -896.547270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.547270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.947270 (E_RNA) where: Base-Base interactions energy: -490.348 where: short stacking energy: -198.483 Base-Backbone interact. energy: -0.620 local terms energy: -248.979551 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -907.318576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.318576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.318576 (E_RNA) where: Base-Base interactions energy: -508.830 where: short stacking energy: -201.881 Base-Backbone interact. energy: -0.594 local terms energy: -235.894155 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -876.857911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.857911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.057911 (E_RNA) where: Base-Base interactions energy: -493.902 where: short stacking energy: -188.272 Base-Backbone interact. energy: 5.207 local terms energy: -224.362505 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: -163.800 (S_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: -798.363246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.363246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.363246 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -177.331 Base-Backbone interact. energy: -0.392 local terms energy: -210.428170 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: -162.000 (S_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: 133 Temperature: 0.900000 Total energy: -1188.889732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.889732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.289732 (E_RNA) where: Base-Base interactions energy: -717.344 where: short stacking energy: -261.997 Base-Backbone interact. energy: -0.777 local terms energy: -305.168448 where: bonds (distance) C4'-P energy: -65.580 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1109.739169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.739169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.739169 (E_RNA) where: Base-Base interactions energy: -652.617 where: short stacking energy: -256.670 Base-Backbone interact. energy: -1.230 local terms energy: -293.892690 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1067.426871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.426871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.826871 (E_RNA) where: Base-Base interactions energy: -607.539 where: short stacking energy: -248.839 Base-Backbone interact. energy: 0.156 local terms energy: -294.443906 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1043.040212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.040212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.040212 (E_RNA) where: Base-Base interactions energy: -621.153 where: short stacking energy: -224.118 Base-Backbone interact. energy: 0.385 local terms energy: -260.272594 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: -162.000 (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: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -981.545978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.545978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.345978 (E_RNA) where: Base-Base interactions energy: -565.096 where: short stacking energy: -222.228 Base-Backbone interact. energy: -0.014 local terms energy: -256.235480 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: -160.200 (S_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: -1005.282657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.282657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.482657 (E_RNA) where: Base-Base interactions energy: -583.486 where: short stacking energy: -235.044 Base-Backbone interact. energy: -1.602 local terms energy: -256.394355 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: -163.800 (S_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: 133 Temperature: 1.200000 Total energy: -917.302805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.302805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.102805 (E_RNA) where: Base-Base interactions energy: -506.885 where: short stacking energy: -221.178 Base-Backbone interact. energy: -1.627 local terms energy: -248.591266 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -897.474824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.474824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.474824 (E_RNA) where: Base-Base interactions energy: -509.428 where: short stacking energy: -210.814 Base-Backbone interact. energy: -1.349 local terms energy: -224.697272 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -864.100821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.100821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.500821 (E_RNA) where: Base-Base interactions energy: -468.415 where: short stacking energy: -193.083 Base-Backbone interact. energy: 3.342 local terms energy: -233.427666 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: -165.600 (S_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: -787.102849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.102849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.302849 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -168.178 Base-Backbone interact. energy: 1.943 local terms energy: -207.789689 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1170.790982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.790982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.990982 (E_RNA) where: Base-Base interactions energy: -704.181 where: short stacking energy: -258.118 Base-Backbone interact. energy: -1.534 local terms energy: -301.276431 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -69.525 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1094.050949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.050949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.450949 (E_RNA) where: Base-Base interactions energy: -664.030 where: short stacking energy: -247.238 Base-Backbone interact. energy: -0.380 local terms energy: -264.040887 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: -165.600 (S_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: 134 Temperature: 1.000000 Total energy: -1060.088993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.088993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.488993 (E_RNA) where: Base-Base interactions energy: -618.626 where: short stacking energy: -268.614 Base-Backbone interact. energy: 0.094 local terms energy: -275.956932 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1032.208061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.208061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.608061 (E_RNA) where: Base-Base interactions energy: -606.284 where: short stacking energy: -241.268 Base-Backbone interact. energy: -0.150 local terms energy: -260.173091 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1007.321744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.321744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.521744 (E_RNA) where: Base-Base interactions energy: -593.991 where: short stacking energy: -244.950 Base-Backbone interact. energy: 0.076 local terms energy: -249.606617 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -932.235412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.235412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.435412 (E_RNA) where: Base-Base interactions energy: -512.670 where: short stacking energy: -208.065 Base-Backbone interact. energy: -1.108 local terms energy: -254.657576 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: -163.800 (S_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: 134 Temperature: 1.200000 Total energy: -918.196818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.196818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.396818 (E_RNA) where: Base-Base interactions energy: -516.131 where: short stacking energy: -212.241 Base-Backbone interact. energy: -1.672 local terms energy: -236.594115 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -907.191967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.191967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.991967 (E_RNA) where: Base-Base interactions energy: -509.837 where: short stacking energy: -205.653 Base-Backbone interact. energy: 0.323 local terms energy: -237.477716 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -869.694684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.694684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.094684 (E_RNA) where: Base-Base interactions energy: -465.973 where: short stacking energy: -202.387 Base-Backbone interact. energy: -1.166 local terms energy: -236.955705 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: -165.600 (S_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: -736.716281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.716281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516281 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -156.585 Base-Backbone interact. energy: 3.389 local terms energy: -203.299475 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1150.659457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.659457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.059457 (E_RNA) where: Base-Base interactions energy: -701.218 where: short stacking energy: -255.401 Base-Backbone interact. energy: -0.210 local terms energy: -283.632257 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -65.147 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: -165.600 (S_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: 135 Temperature: 0.950000 Total energy: -1094.444910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.444910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.444910 (E_RNA) where: Base-Base interactions energy: -646.221 where: short stacking energy: -266.987 Base-Backbone interact. energy: 0.875 local terms energy: -287.099003 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -71.578 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1058.489994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.489994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.289994 (E_RNA) where: Base-Base interactions energy: -616.460 where: short stacking energy: -250.573 Base-Backbone interact. energy: -1.910 local terms energy: -279.920121 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: -160.200 (S_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: 135 Temperature: 1.050000 Total energy: -1031.551520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.551520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.751520 (E_RNA) where: Base-Base interactions energy: -597.186 where: short stacking energy: -238.883 Base-Backbone interact. energy: -0.378 local terms energy: -270.187903 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1027.038409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.038409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.038409 (E_RNA) where: Base-Base interactions energy: -601.850 where: short stacking energy: -227.627 Base-Backbone interact. energy: -1.009 local terms energy: -262.179271 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -939.247753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.247753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.847753 (E_RNA) where: Base-Base interactions energy: -528.616 where: short stacking energy: -206.119 Base-Backbone interact. energy: -2.531 local terms energy: -249.701284 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -925.998714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.998714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.198714 (E_RNA) where: Base-Base interactions energy: -527.338 where: short stacking energy: -208.506 Base-Backbone interact. energy: 0.921 local terms energy: -235.781654 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -893.083232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.083232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.083232 (E_RNA) where: Base-Base interactions energy: -493.691 where: short stacking energy: -208.048 Base-Backbone interact. energy: 1.253 local terms energy: -247.644902 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: -153.000 (S_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: -883.474729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.474729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.674729 (E_RNA) where: Base-Base interactions energy: -490.965 where: short stacking energy: -199.034 Base-Backbone interact. energy: 4.102 local terms energy: -232.812225 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: -163.800 (S_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: -695.246961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.246961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.846961 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -142.749 Base-Backbone interact. energy: 0.232 local terms energy: -169.048822 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: -149.400 (S_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: 136 Temperature: 0.900000 Total energy: -1164.051942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.051942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.251942 (E_RNA) where: Base-Base interactions energy: -701.419 where: short stacking energy: -260.115 Base-Backbone interact. energy: -1.644 local terms energy: -297.188625 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: -163.800 (S_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: 136 Temperature: 0.950000 Total energy: -1084.057574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.057574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.057574 (E_RNA) where: Base-Base interactions energy: -625.183 where: short stacking energy: -239.907 Base-Backbone interact. energy: -1.210 local terms energy: -295.664544 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1070.116632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.116632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.716632 (E_RNA) where: Base-Base interactions energy: -641.789 where: short stacking energy: -249.319 Base-Backbone interact. energy: -0.971 local terms energy: -268.956171 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1034.722485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.922485 (E_RNA) where: Base-Base interactions energy: -599.003 where: short stacking energy: -246.057 Base-Backbone interact. energy: 0.615 local terms energy: -272.534093 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -65.411 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1042.969279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.969279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.169279 (E_RNA) where: Base-Base interactions energy: -630.918 where: short stacking energy: -239.915 Base-Backbone interact. energy: -0.287 local terms energy: -247.964820 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -61.412 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -957.856506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.856506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.256506 (E_RNA) where: Base-Base interactions energy: -569.667 where: short stacking energy: -239.437 Base-Backbone interact. energy: -1.090 local terms energy: -230.498954 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: -156.600 (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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -962.746768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.746768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.146768 (E_RNA) where: Base-Base interactions energy: -552.638 where: short stacking energy: -204.428 Base-Backbone interact. energy: -0.581 local terms energy: -243.928346 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -904.177990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.177990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.577990 (E_RNA) where: Base-Base interactions energy: -494.890 where: short stacking energy: -191.677 Base-Backbone interact. energy: -1.793 local terms energy: -241.895113 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: -165.600 (S_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: -870.886010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.886010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.686010 (E_RNA) where: Base-Base interactions energy: -487.671 where: short stacking energy: -197.296 Base-Backbone interact. energy: 0.285 local terms energy: -223.299790 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -707.971582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.971582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.171582 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -125.825 Base-Backbone interact. energy: -1.222 local terms energy: -183.623662 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1145.520402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.520402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.720402 (E_RNA) where: Base-Base interactions energy: -704.634 where: short stacking energy: -267.584 Base-Backbone interact. energy: -0.925 local terms energy: -276.162066 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1104.695821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.695821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.095821 (E_RNA) where: Base-Base interactions energy: -662.927 where: short stacking energy: -256.590 Base-Backbone interact. energy: 0.670 local terms energy: -276.838579 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: -165.600 (S_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: 137 Temperature: 1.000000 Total energy: -1069.421706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.421706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.821706 (E_RNA) where: Base-Base interactions energy: -634.344 where: short stacking energy: -258.658 Base-Backbone interact. energy: -0.815 local terms energy: -268.662122 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: -165.600 (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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1060.655815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.655815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.855815 (E_RNA) where: Base-Base interactions energy: -641.126 where: short stacking energy: -227.510 Base-Backbone interact. energy: -0.545 local terms energy: -255.184410 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -988.080324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.080324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.280324 (E_RNA) where: Base-Base interactions energy: -557.696 where: short stacking energy: -219.602 Base-Backbone interact. energy: -0.611 local terms energy: -265.972883 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -981.137679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.137679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.937679 (E_RNA) where: Base-Base interactions energy: -577.908 where: short stacking energy: -221.475 Base-Backbone interact. energy: 0.444 local terms energy: -243.474314 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: -160.200 (S_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: 137 Temperature: 1.200000 Total energy: -914.918103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.918103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.118103 (E_RNA) where: Base-Base interactions energy: -510.302 where: short stacking energy: -207.981 Base-Backbone interact. energy: 0.254 local terms energy: -241.070490 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -900.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.032259 (E_RNA) where: Base-Base interactions energy: -497.725 where: short stacking energy: -201.281 Base-Backbone interact. energy: -1.604 local terms energy: -238.703483 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -873.426356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.426356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.426356 (E_RNA) where: Base-Base interactions energy: -479.762 where: short stacking energy: -184.493 Base-Backbone interact. energy: 1.788 local terms energy: -233.452150 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -698.558826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.558826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.558826 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.905 local terms energy: -185.302704 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: -144.000 (S_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: 138 Temperature: 0.900000 Total energy: -1173.256588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.256588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.456588 (E_RNA) where: Base-Base interactions energy: -730.493 where: short stacking energy: -272.793 Base-Backbone interact. energy: 1.413 local terms energy: -280.376975 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -71.811 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1093.883949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.883949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.883949 (E_RNA) where: Base-Base interactions energy: -654.749 where: short stacking energy: -242.949 Base-Backbone interact. energy: 2.164 local terms energy: -279.299415 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1071.042329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.042329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.842329 (E_RNA) where: Base-Base interactions energy: -637.833 where: short stacking energy: -221.563 Base-Backbone interact. energy: -0.217 local terms energy: -272.792230 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -67.309 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. 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: -1081.390657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.390657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.390657 (E_RNA) where: Base-Base interactions energy: -642.687 where: short stacking energy: -255.561 Base-Backbone interact. energy: -1.155 local terms energy: -275.548244 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: -162.000 (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: 138 Temperature: 1.100000 Total energy: -986.196690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.196690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.396690 (E_RNA) where: Base-Base interactions energy: -555.564 where: short stacking energy: -228.329 Base-Backbone interact. energy: 0.144 local terms energy: -266.976267 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -972.584969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.584969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.784969 (E_RNA) where: Base-Base interactions energy: -537.769 where: short stacking energy: -213.383 Base-Backbone interact. energy: -0.787 local terms energy: -270.228589 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -895.247724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.247724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.247724 (E_RNA) where: Base-Base interactions energy: -477.889 where: short stacking energy: -187.259 Base-Backbone interact. energy: -0.987 local terms energy: -254.371296 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -893.575531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.575531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.975531 (E_RNA) where: Base-Base interactions energy: -483.449 where: short stacking energy: -191.037 Base-Backbone interact. energy: 0.330 local terms energy: -244.855957 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -55.682 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -862.800535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.800535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.800535 (E_RNA) where: Base-Base interactions energy: -463.338 where: short stacking energy: -188.941 Base-Backbone interact. energy: -0.281 local terms energy: -237.181645 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -712.592252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.592252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.592252 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -156.761 Base-Backbone interact. energy: -1.614 local terms energy: -173.460034 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: -144.000 (S_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: 139 Temperature: 0.900000 Total energy: -1131.602926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.602926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.802926 (E_RNA) where: Base-Base interactions energy: -694.428 where: short stacking energy: -254.477 Base-Backbone interact. energy: -0.204 local terms energy: -273.171269 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1091.701894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.701894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.101894 (E_RNA) where: Base-Base interactions energy: -634.978 where: short stacking energy: -251.012 Base-Backbone interact. energy: -1.262 local terms energy: -289.862102 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: -165.600 (S_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: 139 Temperature: 1.000000 Total energy: -1069.961640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.961640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.761640 (E_RNA) where: Base-Base interactions energy: -631.262 where: short stacking energy: -243.581 Base-Backbone interact. energy: 1.003 local terms energy: -279.502213 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. 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: -1072.419131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.419131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.819131 (E_RNA) where: Base-Base interactions energy: -637.339 where: short stacking energy: -254.297 Base-Backbone interact. energy: 3.182 local terms energy: -272.663002 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -75.676 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1009.258471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.258471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.458471 (E_RNA) where: Base-Base interactions energy: -581.797 where: short stacking energy: -238.413 Base-Backbone interact. energy: -2.054 local terms energy: -261.607372 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -976.118052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.118052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.318052 (E_RNA) where: Base-Base interactions energy: -550.992 where: short stacking energy: -211.382 Base-Backbone interact. energy: -2.137 local terms energy: -259.188522 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -892.274994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.274994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.474994 (E_RNA) where: Base-Base interactions energy: -487.773 where: short stacking energy: -208.345 Base-Backbone interact. energy: -1.705 local terms energy: -238.997137 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -899.204273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.204273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.004273 (E_RNA) where: Base-Base interactions energy: -493.449 where: short stacking energy: -198.360 Base-Backbone interact. energy: -0.310 local terms energy: -245.245746 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -859.552089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.552089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.752089 (E_RNA) where: Base-Base interactions energy: -462.336 where: short stacking energy: -184.115 Base-Backbone interact. energy: 0.245 local terms energy: -233.660855 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: -163.800 (S_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: 139 Temperature: 1.350000 Total energy: -714.306233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.306233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706233 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -157.505 Base-Backbone interact. energy: 2.329 local terms energy: -175.994253 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1105.580808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.580808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.980808 (E_RNA) where: Base-Base interactions energy: -655.628 where: short stacking energy: -240.053 Base-Backbone interact. energy: -2.252 local terms energy: -282.100809 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -57.085 Dist. restrs. and SS energy: -165.600 (S_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: 140 Temperature: 0.950000 Total energy: -1127.292328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.292328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.492328 (E_RNA) where: Base-Base interactions energy: -680.672 where: short stacking energy: -250.808 Base-Backbone interact. energy: -1.248 local terms energy: -281.572286 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1074.661007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.661007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.861007 (E_RNA) where: Base-Base interactions energy: -625.595 where: short stacking energy: -253.578 Base-Backbone interact. energy: -1.744 local terms energy: -283.521989 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -78.401 Dist. restrs. and SS energy: -163.800 (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: 140 Temperature: 1.050000 Total energy: -1037.647325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.647325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.847325 (E_RNA) where: Base-Base interactions energy: -594.094 where: short stacking energy: -232.844 Base-Backbone interact. energy: -2.262 local terms energy: -277.491232 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1005.729904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.729904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.929904 (E_RNA) where: Base-Base interactions energy: -577.464 where: short stacking energy: -228.353 Base-Backbone interact. energy: -1.785 local terms energy: -262.681732 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: -163.800 (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: 140 Temperature: 1.150000 Total energy: -994.340464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.340464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.140464 (E_RNA) where: Base-Base interactions energy: -576.139 where: short stacking energy: -238.952 Base-Backbone interact. energy: -0.808 local terms energy: -257.193440 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: -160.200 (S_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: 140 Temperature: 1.200000 Total energy: -929.155534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.155534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.755534 (E_RNA) where: Base-Base interactions energy: -526.410 where: short stacking energy: -211.072 Base-Backbone interact. energy: -0.838 local terms energy: -243.506864 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -883.187869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.187869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.387869 (E_RNA) where: Base-Base interactions energy: -486.960 where: short stacking energy: -190.901 Base-Backbone interact. energy: -0.023 local terms energy: -232.404299 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -868.430733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.430733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.630733 (E_RNA) where: Base-Base interactions energy: -471.552 where: short stacking energy: -180.050 Base-Backbone interact. energy: 1.242 local terms energy: -234.321255 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: -163.800 (S_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: 140 Temperature: 1.350000 Total energy: -750.485872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.485872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485872 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -161.276 Base-Backbone interact. energy: 1.428 local terms energy: -206.385373 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1120.232571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.232571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.432571 (E_RNA) where: Base-Base interactions energy: -679.888 where: short stacking energy: -252.515 Base-Backbone interact. energy: -2.282 local terms energy: -274.261821 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: -163.800 (S_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: 141 Temperature: 0.950000 Total energy: -1093.092787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.092787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.292787 (E_RNA) where: Base-Base interactions energy: -631.946 where: short stacking energy: -251.515 Base-Backbone interact. energy: -2.201 local terms energy: -295.145502 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1105.852386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.452386 (E_RNA) where: Base-Base interactions energy: -669.627 where: short stacking energy: -249.738 Base-Backbone interact. energy: -1.234 local terms energy: -276.590943 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1054.156268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.156268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.156268 (E_RNA) where: Base-Base interactions energy: -639.823 where: short stacking energy: -250.163 Base-Backbone interact. energy: -1.316 local terms energy: -251.017664 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -55.251 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -991.287036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.287036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.487036 (E_RNA) where: Base-Base interactions energy: -567.825 where: short stacking energy: -227.562 Base-Backbone interact. energy: -2.521 local terms energy: -257.140844 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: -163.800 (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: 141 Temperature: 1.150000 Total energy: -998.821724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.821724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.821724 (E_RNA) where: Base-Base interactions energy: -581.209 where: short stacking energy: -244.582 Base-Backbone interact. energy: -0.547 local terms energy: -255.065317 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: -162.000 (S_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: 141 Temperature: 1.200000 Total energy: -929.066825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.066825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.066825 (E_RNA) where: Base-Base interactions energy: -527.606 where: short stacking energy: -216.057 Base-Backbone interact. energy: 0.417 local terms energy: -239.877170 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -914.433184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.433184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.233184 (E_RNA) where: Base-Base interactions energy: -515.197 where: short stacking energy: -211.516 Base-Backbone interact. energy: 0.205 local terms energy: -239.241387 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: -160.200 (S_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: 141 Temperature: 1.300000 Total energy: -846.951906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.951906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.551906 (E_RNA) where: Base-Base interactions energy: -469.613 where: short stacking energy: -181.265 Base-Backbone interact. energy: 1.726 local terms energy: -220.665363 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -766.364882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.364882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.764882 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -156.662 Base-Backbone interact. energy: 8.398 local terms energy: -199.610096 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1130.337424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.337424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.737424 (E_RNA) where: Base-Base interactions energy: -680.601 where: short stacking energy: -256.353 Base-Backbone interact. energy: -2.314 local terms energy: -281.822078 where: bonds (distance) C4'-P energy: -61.891 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: -165.600 (S_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: 142 Temperature: 0.950000 Total energy: -1096.269115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.269115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.069115 (E_RNA) where: Base-Base interactions energy: -639.157 where: short stacking energy: -257.734 Base-Backbone interact. energy: -0.776 local terms energy: -296.136767 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -72.595 Dist. restrs. and SS energy: -160.200 (S_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: 142 Temperature: 1.000000 Total energy: -1104.651872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.651872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.051872 (E_RNA) where: Base-Base interactions energy: -671.797 where: short stacking energy: -251.166 Base-Backbone interact. energy: 1.498 local terms energy: -277.752803 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: -156.600 (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: 142 Temperature: 1.050000 Total energy: -1043.320891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.320891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.320891 (E_RNA) where: Base-Base interactions energy: -635.576 where: short stacking energy: -244.542 Base-Backbone interact. energy: -0.965 local terms energy: -244.780099 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1001.629372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.629372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.229372 (E_RNA) where: Base-Base interactions energy: -592.942 where: short stacking energy: -256.189 Base-Backbone interact. energy: 3.256 local terms energy: -253.542626 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: -158.400 (S_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: -946.116096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.116096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.116096 (E_RNA) where: Base-Base interactions energy: -530.242 where: short stacking energy: -204.693 Base-Backbone interact. energy: -1.281 local terms energy: -252.593449 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: -162.000 (S_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: 142 Temperature: 1.200000 Total energy: -923.992664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.992664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.192664 (E_RNA) where: Base-Base interactions energy: -521.351 where: short stacking energy: -206.990 Base-Backbone interact. energy: -0.526 local terms energy: -238.314779 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -891.974978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.974978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.774978 (E_RNA) where: Base-Base interactions energy: -498.261 where: short stacking energy: -200.884 Base-Backbone interact. energy: -0.427 local terms energy: -233.087585 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: -160.200 (S_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: 142 Temperature: 1.300000 Total energy: -840.014264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.014264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.414264 (E_RNA) where: Base-Base interactions energy: -490.187 where: short stacking energy: -193.009 Base-Backbone interact. energy: 2.911 local terms energy: -187.138660 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: -165.600 (S_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: 142 Temperature: 1.350000 Total energy: -773.800890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.800890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.600890 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -173.981 Base-Backbone interact. energy: 0.399 local terms energy: -214.467455 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1127.213042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.213042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.413042 (E_RNA) where: Base-Base interactions energy: -681.398 where: short stacking energy: -265.118 Base-Backbone interact. energy: -2.697 local terms energy: -279.317527 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -69.964 Dist. restrs. and SS energy: -163.800 (S_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: 143 Temperature: 0.950000 Total energy: -1090.250628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.250628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.450628 (E_RNA) where: Base-Base interactions energy: -644.069 where: short stacking energy: -263.792 Base-Backbone interact. energy: 0.525 local terms energy: -282.907344 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -75.598 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1091.386022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.386022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.386022 (E_RNA) where: Base-Base interactions energy: -662.947 where: short stacking energy: -251.315 Base-Backbone interact. energy: -0.488 local terms energy: -265.951623 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -61.316 Dist. restrs. and SS energy: -162.000 (S_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: 143 Temperature: 1.050000 Total energy: -1042.328382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.328382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.728382 (E_RNA) where: Base-Base interactions energy: -616.479 where: short stacking energy: -233.262 Base-Backbone interact. energy: -1.153 local terms energy: -259.097187 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -992.455021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.455021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.055021 (E_RNA) where: Base-Base interactions energy: -560.677 where: short stacking energy: -223.805 Base-Backbone interact. energy: -1.336 local terms energy: -272.042234 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: -158.400 (S_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: 143 Temperature: 1.150000 Total energy: -928.780025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.780025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.580025 (E_RNA) where: Base-Base interactions energy: -526.880 where: short stacking energy: -207.774 Base-Backbone interact. energy: 0.262 local terms energy: -241.961399 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -942.446325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.446325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.646325 (E_RNA) where: Base-Base interactions energy: -521.082 where: short stacking energy: -224.249 Base-Backbone interact. energy: -1.373 local terms energy: -256.190665 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -881.921819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.921819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.521819 (E_RNA) where: Base-Base interactions energy: -479.629 where: short stacking energy: -188.073 Base-Backbone interact. energy: -0.733 local terms energy: -243.159676 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -836.082788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.082788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.082788 (E_RNA) where: Base-Base interactions energy: -449.522 where: short stacking energy: -186.318 Base-Backbone interact. energy: -0.768 local terms energy: -223.792458 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -770.454264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.454264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.054264 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.068 local terms energy: -202.124609 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1133.002156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.002156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.402156 (E_RNA) where: Base-Base interactions energy: -682.725 where: short stacking energy: -259.464 Base-Backbone interact. energy: -1.634 local terms energy: -283.043195 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -72.355 Dist. restrs. and SS energy: -165.600 (S_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: 144 Temperature: 0.950000 Total energy: -1087.758542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.758542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.758542 (E_RNA) where: Base-Base interactions energy: -639.413 where: short stacking energy: -266.455 Base-Backbone interact. energy: -1.031 local terms energy: -285.314380 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -73.091 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1074.698779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.698779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.298779 (E_RNA) where: Base-Base interactions energy: -672.557 where: short stacking energy: -241.757 Base-Backbone interact. energy: -1.230 local terms energy: -242.511579 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1063.620728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.620728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.020728 (E_RNA) where: Base-Base interactions energy: -633.168 where: short stacking energy: -244.342 Base-Backbone interact. energy: -3.143 local terms energy: -261.709514 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1012.155813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.155813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.355813 (E_RNA) where: Base-Base interactions energy: -571.058 where: short stacking energy: -228.288 Base-Backbone interact. energy: 4.731 local terms energy: -282.028412 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -69.514 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -949.214412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.214412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.414412 (E_RNA) where: Base-Base interactions energy: -525.227 where: short stacking energy: -225.714 Base-Backbone interact. energy: 5.424 local terms energy: -265.612337 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -69.532 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -951.631780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.631780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.831780 (E_RNA) where: Base-Base interactions energy: -530.902 where: short stacking energy: -217.282 Base-Backbone interact. energy: -1.375 local terms energy: -255.554863 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -875.164645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.164645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.964645 (E_RNA) where: Base-Base interactions energy: -484.015 where: short stacking energy: -197.582 Base-Backbone interact. energy: -0.780 local terms energy: -230.169852 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: -160.200 (S_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: 144 Temperature: 1.300000 Total energy: -813.808705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.808705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.008705 (E_RNA) where: Base-Base interactions energy: -452.074 where: short stacking energy: -184.919 Base-Backbone interact. energy: -2.124 local terms energy: -204.810836 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: -154.800 (S_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: -840.987380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.987380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.787380 (E_RNA) where: Base-Base interactions energy: -458.782 where: short stacking energy: -177.486 Base-Backbone interact. energy: 6.240 local terms energy: -228.244778 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1117.659412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.659412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.859412 (E_RNA) where: Base-Base interactions energy: -655.923 where: short stacking energy: -254.773 Base-Backbone interact. energy: -1.342 local terms energy: -296.595005 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -70.976 Dist. restrs. and SS energy: -163.800 (S_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: 145 Temperature: 0.950000 Total energy: -1085.748732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.748732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.948732 (E_RNA) where: Base-Base interactions energy: -656.618 where: short stacking energy: -250.176 Base-Backbone interact. energy: 4.425 local terms energy: -269.755404 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1073.422221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.422221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.622221 (E_RNA) where: Base-Base interactions energy: -644.111 where: short stacking energy: -260.679 Base-Backbone interact. energy: -2.971 local terms energy: -262.539931 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: -163.800 (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: 145 Temperature: 1.050000 Total energy: -1051.030633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.030633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.230633 (E_RNA) where: Base-Base interactions energy: -626.864 where: short stacking energy: -248.752 Base-Backbone interact. energy: -1.071 local terms energy: -259.295836 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1017.585009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.585009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.385009 (E_RNA) where: Base-Base interactions energy: -577.248 where: short stacking energy: -237.014 Base-Backbone interact. energy: -2.137 local terms energy: -277.999729 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -47.178 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: -160.200 (S_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: -951.883119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.883119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.283119 (E_RNA) where: Base-Base interactions energy: -548.764 where: short stacking energy: -240.961 Base-Backbone interact. energy: -1.290 local terms energy: -245.229005 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -898.486646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.486646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.286646 (E_RNA) where: Base-Base interactions energy: -504.674 where: short stacking energy: -212.202 Base-Backbone interact. energy: 0.369 local terms energy: -233.981327 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: -160.200 (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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -911.666783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.666783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.266783 (E_RNA) where: Base-Base interactions energy: -514.646 where: short stacking energy: -213.656 Base-Backbone interact. energy: -1.159 local terms energy: -237.461464 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -820.172312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.172312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.772312 (E_RNA) where: Base-Base interactions energy: -467.237 where: short stacking energy: -177.502 Base-Backbone interact. energy: 0.445 local terms energy: -194.980766 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -844.049912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.049912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.249912 (E_RNA) where: Base-Base interactions energy: -495.626 where: short stacking energy: -202.005 Base-Backbone interact. energy: 4.466 local terms energy: -198.089559 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1126.161480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.161480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.561480 (E_RNA) where: Base-Base interactions energy: -661.062 where: short stacking energy: -250.123 Base-Backbone interact. energy: -0.002 local terms energy: -299.497179 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -50.987 tors. eta vs tors. theta energy: -71.151 Dist. restrs. and SS energy: -165.600 (S_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: 146 Temperature: 0.950000 Total energy: -1076.777622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.777622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.977622 (E_RNA) where: Base-Base interactions energy: -645.576 where: short stacking energy: -239.079 Base-Backbone interact. energy: -0.675 local terms energy: -266.726346 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1108.760633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.760633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.160633 (E_RNA) where: Base-Base interactions energy: -659.204 where: short stacking energy: -272.939 Base-Backbone interact. energy: -1.775 local terms energy: -282.181317 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: -165.600 (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: 146 Temperature: 1.050000 Total energy: -1077.864121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.864121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.664121 (E_RNA) where: Base-Base interactions energy: -657.301 where: short stacking energy: -265.447 Base-Backbone interact. energy: -1.057 local terms energy: -259.306361 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -71.685 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1001.136602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.136602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.936602 (E_RNA) where: Base-Base interactions energy: -585.400 where: short stacking energy: -227.027 Base-Backbone interact. energy: 1.311 local terms energy: -256.847152 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: -160.200 (S_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: 146 Temperature: 1.150000 Total energy: -1005.185886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.185886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.785886 (E_RNA) where: Base-Base interactions energy: -593.130 where: short stacking energy: -237.634 Base-Backbone interact. energy: -1.348 local terms energy: -252.308340 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -910.298009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.298009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.098009 (E_RNA) where: Base-Base interactions energy: -518.419 where: short stacking energy: -196.458 Base-Backbone interact. energy: 1.779 local terms energy: -233.457794 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: -160.200 (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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -873.077703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.077703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.477703 (E_RNA) where: Base-Base interactions energy: -496.180 where: short stacking energy: -208.246 Base-Backbone interact. energy: -1.180 local terms energy: -219.118358 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: -156.600 (S_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: 146 Temperature: 1.300000 Total energy: -861.524103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.524103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.524103 (E_RNA) where: Base-Base interactions energy: -475.850 where: short stacking energy: -204.843 Base-Backbone interact. energy: -1.097 local terms energy: -222.577480 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -821.705579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.705579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.105579 (E_RNA) where: Base-Base interactions energy: -472.207 where: short stacking energy: -188.580 Base-Backbone interact. energy: 0.790 local terms energy: -184.688917 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1124.582537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.582537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.782537 (E_RNA) where: Base-Base interactions energy: -666.274 where: short stacking energy: -264.968 Base-Backbone interact. energy: -0.869 local terms energy: -293.639333 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: -163.800 (S_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: 147 Temperature: 0.950000 Total energy: -1104.291145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.291145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.691145 (E_RNA) where: Base-Base interactions energy: -648.487 where: short stacking energy: -277.429 Base-Backbone interact. energy: -1.743 local terms energy: -288.461205 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -70.898 Dist. restrs. and SS energy: -165.600 (S_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: 147 Temperature: 1.000000 Total energy: -1083.712492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.712492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.912492 (E_RNA) where: Base-Base interactions energy: -641.726 where: short stacking energy: -246.144 Base-Backbone interact. energy: -0.685 local terms energy: -277.501333 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: -163.800 (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: 147 Temperature: 1.050000 Total energy: -1044.949986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.949986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.149986 (E_RNA) where: Base-Base interactions energy: -630.714 where: short stacking energy: -238.536 Base-Backbone interact. energy: -1.265 local terms energy: -249.170919 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -997.264406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.264406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.464406 (E_RNA) where: Base-Base interactions energy: -574.504 where: short stacking energy: -228.800 Base-Backbone interact. energy: -0.561 local terms energy: -258.399401 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -979.613324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.613324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.013324 (E_RNA) where: Base-Base interactions energy: -550.684 where: short stacking energy: -229.012 Base-Backbone interact. energy: -0.382 local terms energy: -262.947289 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -927.360663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.360663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.360663 (E_RNA) where: Base-Base interactions energy: -520.641 where: short stacking energy: -216.265 Base-Backbone interact. energy: -0.553 local terms energy: -244.167293 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: -162.000 (S_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: 147 Temperature: 1.250000 Total energy: -857.073946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.073946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.673946 (E_RNA) where: Base-Base interactions energy: -460.337 where: short stacking energy: -192.338 Base-Backbone interact. energy: -1.107 local terms energy: -237.230392 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -56.943 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -861.026924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.026924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.626924 (E_RNA) where: Base-Base interactions energy: -487.167 where: short stacking energy: -188.911 Base-Backbone interact. energy: -0.313 local terms energy: -215.146784 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -827.368943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.368943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.968943 (E_RNA) where: Base-Base interactions energy: -464.314 where: short stacking energy: -182.149 Base-Backbone interact. energy: 0.884 local terms energy: -205.539305 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: -158.400 (S_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: 148 Temperature: 0.900000 Total energy: -1117.096193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.096193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.496193 (E_RNA) where: Base-Base interactions energy: -651.833 where: short stacking energy: -259.925 Base-Backbone interact. energy: -2.257 local terms energy: -297.406399 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -77.167 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1104.224842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.624842 (E_RNA) where: Base-Base interactions energy: -671.857 where: short stacking energy: -255.902 Base-Backbone interact. energy: -0.672 local terms energy: -266.095586 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: -165.600 (S_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: 148 Temperature: 1.000000 Total energy: -1075.557042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.557042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.757042 (E_RNA) where: Base-Base interactions energy: -638.617 where: short stacking energy: -238.955 Base-Backbone interact. energy: -0.410 local terms energy: -272.730208 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: -163.800 (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: 148 Temperature: 1.050000 Total energy: -1029.623084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.623084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.023084 (E_RNA) where: Base-Base interactions energy: -609.924 where: short stacking energy: -225.019 Base-Backbone interact. energy: 2.474 local terms energy: -256.572420 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -990.613091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.613091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.213091 (E_RNA) where: Base-Base interactions energy: -574.090 where: short stacking energy: -237.477 Base-Backbone interact. energy: -0.751 local terms energy: -257.371948 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -75.076 Dist. restrs. and SS energy: -158.400 (S_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: -963.160391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.160391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.760391 (E_RNA) where: Base-Base interactions energy: -558.340 where: short stacking energy: -229.433 Base-Backbone interact. energy: 1.128 local terms energy: -247.548595 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -922.422119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.422119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.622119 (E_RNA) where: Base-Base interactions energy: -505.918 where: short stacking energy: -189.699 Base-Backbone interact. energy: -3.205 local terms energy: -249.498907 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -939.666562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.666562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.866562 (E_RNA) where: Base-Base interactions energy: -523.913 where: short stacking energy: -224.429 Base-Backbone interact. energy: -0.181 local terms energy: -251.772285 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -848.541025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.541025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.541025 (E_RNA) where: Base-Base interactions energy: -470.743 where: short stacking energy: -188.801 Base-Backbone interact. energy: 4.037 local terms energy: -219.835105 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -811.202613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.202613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.202613 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -176.773 Base-Backbone interact. energy: -1.006 local terms energy: -204.991077 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: -162.000 (S_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: 149 Temperature: 0.900000 Total energy: -1119.241030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.241030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.241030 (E_RNA) where: Base-Base interactions energy: -668.571 where: short stacking energy: -285.505 Base-Backbone interact. energy: -0.776 local terms energy: -287.893354 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1111.865752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.865752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.065752 (E_RNA) where: Base-Base interactions energy: -669.226 where: short stacking energy: -271.596 Base-Backbone interact. energy: 0.221 local terms energy: -279.061125 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -76.291 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1069.557902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.557902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.757902 (E_RNA) where: Base-Base interactions energy: -654.564 where: short stacking energy: -234.352 Base-Backbone interact. energy: -1.714 local terms energy: -249.479394 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: -163.800 (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: 149 Temperature: 1.050000 Total energy: -1049.150512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.150512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.350512 (E_RNA) where: Base-Base interactions energy: -624.330 where: short stacking energy: -237.255 Base-Backbone interact. energy: 5.035 local terms energy: -266.055408 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -973.769336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.769336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.169336 (E_RNA) where: Base-Base interactions energy: -554.230 where: short stacking energy: -218.318 Base-Backbone interact. energy: -1.315 local terms energy: -252.624446 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: -165.600 (S_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: -960.665425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.665425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.865425 (E_RNA) where: Base-Base interactions energy: -545.219 where: short stacking energy: -225.847 Base-Backbone interact. energy: -0.736 local terms energy: -250.910100 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -58.794 Dist. restrs. and SS energy: -163.800 (S_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: 149 Temperature: 1.200000 Total energy: -929.516559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.516559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.916559 (E_RNA) where: Base-Base interactions energy: -519.442 where: short stacking energy: -225.649 Base-Backbone interact. energy: -1.643 local terms energy: -242.831618 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -856.345918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.345918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.545918 (E_RNA) where: Base-Base interactions energy: -467.554 where: short stacking energy: -186.640 Base-Backbone interact. energy: -1.378 local terms energy: -223.613993 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -869.686717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.686717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.686717 (E_RNA) where: Base-Base interactions energy: -481.315 where: short stacking energy: -206.291 Base-Backbone interact. energy: -0.292 local terms energy: -226.078879 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -838.586284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.586284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.186284 (E_RNA) where: Base-Base interactions energy: -478.193 where: short stacking energy: -179.130 Base-Backbone interact. energy: 0.884 local terms energy: -202.877038 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: -158.400 (S_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: 150 Temperature: 0.900000 Total energy: -1109.353968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.353968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.353968 (E_RNA) where: Base-Base interactions energy: -649.766 where: short stacking energy: -271.490 Base-Backbone interact. energy: -1.170 local terms energy: -296.418350 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1097.046923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.046923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.046923 (E_RNA) where: Base-Base interactions energy: -660.311 where: short stacking energy: -255.013 Base-Backbone interact. energy: -0.365 local terms energy: -274.370969 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -67.842 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1067.559235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.559235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.959235 (E_RNA) where: Base-Base interactions energy: -646.244 where: short stacking energy: -236.516 Base-Backbone interact. energy: 0.135 local terms energy: -255.850052 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: -165.600 (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: 150 Temperature: 1.050000 Total energy: -1084.347340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.347340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.347340 (E_RNA) where: Base-Base interactions energy: -642.842 where: short stacking energy: -256.592 Base-Backbone interact. energy: -0.609 local terms energy: -278.896116 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: -162.000 (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: 150 Temperature: 1.100000 Total energy: -994.967834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.967834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.567834 (E_RNA) where: Base-Base interactions energy: -590.236 where: short stacking energy: -243.796 Base-Backbone interact. energy: -0.937 local terms energy: -245.394960 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: -158.400 (S_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: 150 Temperature: 1.150000 Total energy: -941.449358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.449358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.449358 (E_RNA) where: Base-Base interactions energy: -539.644 where: short stacking energy: -204.610 Base-Backbone interact. energy: 1.467 local terms energy: -241.272025 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: -162.000 (S_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: -883.642725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.642725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.842725 (E_RNA) where: Base-Base interactions energy: -491.417 where: short stacking energy: -204.972 Base-Backbone interact. energy: 3.009 local terms energy: -231.435528 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -907.973218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.973218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.973218 (E_RNA) where: Base-Base interactions energy: -509.073 where: short stacking energy: -207.808 Base-Backbone interact. energy: 1.565 local terms energy: -238.465138 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -884.196584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.196584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.396584 (E_RNA) where: Base-Base interactions energy: -495.857 where: short stacking energy: -202.088 Base-Backbone interact. energy: -0.030 local terms energy: -224.509505 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: -163.800 (S_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: -830.930770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.930770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.730770 (E_RNA) where: Base-Base interactions energy: -446.968 where: short stacking energy: -177.300 Base-Backbone interact. energy: 4.213 local terms energy: -227.975642 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1122.969576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.969576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.969576 (E_RNA) where: Base-Base interactions energy: -658.147 where: short stacking energy: -264.029 Base-Backbone interact. energy: -1.587 local terms energy: -301.235517 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -66.405 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1124.164718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.164718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.364718 (E_RNA) where: Base-Base interactions energy: -666.987 where: short stacking energy: -254.902 Base-Backbone interact. energy: 0.715 local terms energy: -294.093225 where: bonds (distance) C4'-P energy: -63.366 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1101.238725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.238725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.638725 (E_RNA) where: Base-Base interactions energy: -655.438 where: short stacking energy: -250.304 Base-Backbone interact. energy: -1.420 local terms energy: -278.781180 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: -165.600 (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: 151 Temperature: 1.050000 Total energy: -1062.917821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.917821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.917821 (E_RNA) where: Base-Base interactions energy: -625.787 where: short stacking energy: -252.511 Base-Backbone interact. energy: -0.354 local terms energy: -274.776841 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -70.728 Dist. restrs. and SS energy: -162.000 (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: 151 Temperature: 1.100000 Total energy: -982.042623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.042623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.242623 (E_RNA) where: Base-Base interactions energy: -563.359 where: short stacking energy: -224.562 Base-Backbone interact. energy: -1.425 local terms energy: -253.458969 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -973.853443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.853443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.053443 (E_RNA) where: Base-Base interactions energy: -571.915 where: short stacking energy: -227.205 Base-Backbone interact. energy: 6.654 local terms energy: -244.791788 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: -163.800 (S_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: -885.230017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.230017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.230017 (E_RNA) where: Base-Base interactions energy: -507.019 where: short stacking energy: -187.128 Base-Backbone interact. energy: -0.478 local terms energy: -215.732349 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -888.623169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.623169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.023169 (E_RNA) where: Base-Base interactions energy: -490.898 where: short stacking energy: -204.506 Base-Backbone interact. energy: -0.113 local terms energy: -241.012574 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. 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: -882.255617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.255617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.055617 (E_RNA) where: Base-Base interactions energy: -474.989 where: short stacking energy: -183.824 Base-Backbone interact. energy: 0.517 local terms energy: -247.582967 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -811.786604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.786604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.586604 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.998 local terms energy: -218.740857 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1116.705466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.705466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.105466 (E_RNA) where: Base-Base interactions energy: -665.709 where: short stacking energy: -251.387 Base-Backbone interact. energy: -2.030 local terms energy: -283.367004 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: -165.600 (S_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: 152 Temperature: 0.950000 Total energy: -1109.739545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.739545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.739545 (E_RNA) where: Base-Base interactions energy: -658.779 where: short stacking energy: -267.563 Base-Backbone interact. energy: 0.586 local terms energy: -289.545784 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1036.822054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.822054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.022054 (E_RNA) where: Base-Base interactions energy: -605.424 where: short stacking energy: -236.812 Base-Backbone interact. energy: -1.965 local terms energy: -265.633396 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1054.036278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.036278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.236278 (E_RNA) where: Base-Base interactions energy: -618.876 where: short stacking energy: -239.798 Base-Backbone interact. energy: -1.039 local terms energy: -270.321030 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -72.596 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -978.791608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.791608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.191608 (E_RNA) where: Base-Base interactions energy: -558.480 where: short stacking energy: -200.989 Base-Backbone interact. energy: -0.213 local terms energy: -254.499348 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: -165.600 (S_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: 152 Temperature: 1.150000 Total energy: -962.781988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.781988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.181988 (E_RNA) where: Base-Base interactions energy: -551.063 where: short stacking energy: -224.342 Base-Backbone interact. energy: -0.120 local terms energy: -254.998529 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -910.747634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.747634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.747634 (E_RNA) where: Base-Base interactions energy: -517.755 where: short stacking energy: -204.011 Base-Backbone interact. energy: 0.024 local terms energy: -231.017291 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: -162.000 (S_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: -893.011324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.011324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.211324 (E_RNA) where: Base-Base interactions energy: -507.622 where: short stacking energy: -198.992 Base-Backbone interact. energy: -1.326 local terms energy: -220.263116 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -921.624421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.624421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.024421 (E_RNA) where: Base-Base interactions energy: -510.674 where: short stacking energy: -188.660 Base-Backbone interact. energy: 0.576 local terms energy: -245.926385 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -54.079 Dist. restrs. and SS energy: -165.600 (S_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: -846.318305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.318305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.318305 (E_RNA) where: Base-Base interactions energy: -477.919 where: short stacking energy: -186.107 Base-Backbone interact. energy: -0.784 local terms energy: -205.615590 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: -162.000 (S_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: 153 Temperature: 0.900000 Total energy: -1138.124281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.124281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.524281 (E_RNA) where: Base-Base interactions energy: -684.597 where: short stacking energy: -249.739 Base-Backbone interact. energy: 0.521 local terms energy: -288.448549 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -64.719 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -68.828 Dist. restrs. and SS energy: -165.600 (S_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: 153 Temperature: 0.950000 Total energy: -1104.284235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.284235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.284235 (E_RNA) where: Base-Base interactions energy: -660.581 where: short stacking energy: -263.808 Base-Backbone interact. energy: -1.138 local terms energy: -280.565479 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1067.093286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.093286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.293286 (E_RNA) where: Base-Base interactions energy: -603.116 where: short stacking energy: -256.772 Base-Backbone interact. energy: -4.380 local terms energy: -295.796984 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -62.506 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1053.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.297579 (E_RNA) where: Base-Base interactions energy: -639.527 where: short stacking energy: -249.299 Base-Backbone interact. energy: -1.765 local terms energy: -250.005787 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: -162.000 (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: 153 Temperature: 1.100000 Total energy: -987.087642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.087642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.287642 (E_RNA) where: Base-Base interactions energy: -576.870 where: short stacking energy: -244.285 Base-Backbone interact. energy: 0.700 local terms energy: -247.117480 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -67.737 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -967.793005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.793005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.993005 (E_RNA) where: Base-Base interactions energy: -553.576 where: short stacking energy: -219.712 Base-Backbone interact. energy: -0.935 local terms energy: -249.481828 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -65.618 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -906.045358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.045358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.445358 (E_RNA) where: Base-Base interactions energy: -502.115 where: short stacking energy: -197.882 Base-Backbone interact. energy: 0.017 local terms energy: -238.347486 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -896.562035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.562035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.962035 (E_RNA) where: Base-Base interactions energy: -487.779 where: short stacking energy: -200.438 Base-Backbone interact. energy: -1.332 local terms energy: -241.851794 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. 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: -874.109390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.109390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.109390 (E_RNA) where: Base-Base interactions energy: -503.872 where: short stacking energy: -197.791 Base-Backbone interact. energy: -2.436 local terms energy: -205.801289 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -817.638387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.638387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.438387 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.849 local terms energy: -217.461659 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1129.812249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.812249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.212249 (E_RNA) where: Base-Base interactions energy: -671.297 where: short stacking energy: -261.967 Base-Backbone interact. energy: -0.532 local terms energy: -292.383768 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -64.818 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -74.601 Dist. restrs. and SS energy: -165.600 (S_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: 154 Temperature: 0.950000 Total energy: -1089.884065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.884065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.084065 (E_RNA) where: Base-Base interactions energy: -647.059 where: short stacking energy: -227.978 Base-Backbone interact. energy: -0.164 local terms energy: -278.861251 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1065.996642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.996642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.196642 (E_RNA) where: Base-Base interactions energy: -619.493 where: short stacking energy: -254.819 Base-Backbone interact. energy: 1.466 local terms energy: -284.169627 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -66.652 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1075.302096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.302096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.302096 (E_RNA) where: Base-Base interactions energy: -640.088 where: short stacking energy: -241.646 Base-Backbone interact. energy: -2.016 local terms energy: -271.198889 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -983.894963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.894963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.294963 (E_RNA) where: Base-Base interactions energy: -545.182 where: short stacking energy: -212.987 Base-Backbone interact. energy: -1.325 local terms energy: -271.787953 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: -165.600 (S_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: -976.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.423383 (E_RNA) where: Base-Base interactions energy: -580.421 where: short stacking energy: -240.064 Base-Backbone interact. energy: -0.718 local terms energy: -229.284107 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -65.256 Dist. restrs. and SS energy: -165.600 (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: 154 Temperature: 1.200000 Total energy: -887.890361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.890361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.490361 (E_RNA) where: Base-Base interactions energy: -509.098 where: short stacking energy: -208.904 Base-Backbone interact. energy: -1.064 local terms energy: -219.328693 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -888.163305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.163305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.163305 (E_RNA) where: Base-Base interactions energy: -497.261 where: short stacking energy: -194.374 Base-Backbone interact. energy: -1.264 local terms energy: -227.638400 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -891.037627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.037627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.237627 (E_RNA) where: Base-Base interactions energy: -510.043 where: short stacking energy: -216.950 Base-Backbone interact. energy: -1.927 local terms energy: -215.267387 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: -163.800 (S_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: -813.155984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.155984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.555984 (E_RNA) where: Base-Base interactions energy: -459.742 where: short stacking energy: -194.470 Base-Backbone interact. energy: -0.648 local terms energy: -196.166237 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: -156.600 (S_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: 155 Temperature: 0.900000 Total energy: -1129.891834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.891834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.091834 (E_RNA) where: Base-Base interactions energy: -686.158 where: short stacking energy: -252.928 Base-Backbone interact. energy: -1.852 local terms energy: -278.081548 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -68.635 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1072.969578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.969578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.369578 (E_RNA) where: Base-Base interactions energy: -643.448 where: short stacking energy: -250.748 Base-Backbone interact. energy: -0.005 local terms energy: -263.917165 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: -165.600 (S_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: 155 Temperature: 1.000000 Total energy: -1064.767463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.767463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.967463 (E_RNA) where: Base-Base interactions energy: -637.186 where: short stacking energy: -238.708 Base-Backbone interact. energy: -1.054 local terms energy: -262.726795 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1095.642477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.642477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.042477 (E_RNA) where: Base-Base interactions energy: -649.133 where: short stacking energy: -246.933 Base-Backbone interact. energy: 4.372 local terms energy: -285.281692 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -64.680 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -73.718 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -993.067620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.067620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.067620 (E_RNA) where: Base-Base interactions energy: -571.696 where: short stacking energy: -230.561 Base-Backbone interact. energy: 5.714 local terms energy: -265.085714 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -962.436816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.436816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.436816 (E_RNA) where: Base-Base interactions energy: -553.603 where: short stacking energy: -230.056 Base-Backbone interact. energy: -0.125 local terms energy: -246.708941 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -66.236 Dist. restrs. and SS energy: -162.000 (S_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: 155 Temperature: 1.200000 Total energy: -892.023218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.023218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.823218 (E_RNA) where: Base-Base interactions energy: -487.298 where: short stacking energy: -202.882 Base-Backbone interact. energy: -1.555 local terms energy: -242.970343 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -60.140 Dist. restrs. and SS energy: -160.200 (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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -879.546167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.546167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.946167 (E_RNA) where: Base-Base interactions energy: -479.949 where: short stacking energy: -196.872 Base-Backbone interact. energy: -0.779 local terms energy: -233.218288 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. 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: -862.690139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.690139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.690139 (E_RNA) where: Base-Base interactions energy: -464.082 where: short stacking energy: -183.848 Base-Backbone interact. energy: -1.849 local terms energy: -234.758651 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -836.404000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.404000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.204000 (E_RNA) where: Base-Base interactions energy: -467.847 where: short stacking energy: -174.630 Base-Backbone interact. energy: -1.473 local terms energy: -206.883682 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1143.517497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.517497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.917497 (E_RNA) where: Base-Base interactions energy: -685.520 where: short stacking energy: -259.933 Base-Backbone interact. energy: -1.940 local terms energy: -290.457374 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -76.113 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1061.911158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.911158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.311158 (E_RNA) where: Base-Base interactions energy: -613.394 where: short stacking energy: -237.791 Base-Backbone interact. energy: 0.661 local terms energy: -283.578047 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1107.630778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.630778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.630778 (E_RNA) where: Base-Base interactions energy: -666.667 where: short stacking energy: -260.708 Base-Backbone interact. energy: 3.141 local terms energy: -282.104325 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -77.289 Dist. restrs. and SS energy: -162.000 (S_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: 156 Temperature: 1.050000 Total energy: -1070.515141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.915141 (E_RNA) where: Base-Base interactions energy: -643.985 where: short stacking energy: -221.993 Base-Backbone interact. energy: 5.538 local terms energy: -266.467565 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -987.934294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.934294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.334294 (E_RNA) where: Base-Base interactions energy: -569.310 where: short stacking energy: -217.419 Base-Backbone interact. energy: -2.273 local terms energy: -250.751247 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: -165.600 (S_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: -979.965828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.965828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.965828 (E_RNA) where: Base-Base interactions energy: -556.072 where: short stacking energy: -227.360 Base-Backbone interact. energy: -1.073 local terms energy: -260.820626 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -65.970 Dist. restrs. and SS energy: -162.000 (S_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: 156 Temperature: 1.200000 Total energy: -926.603329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.603329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.403329 (E_RNA) where: Base-Base interactions energy: -521.585 where: short stacking energy: -211.120 Base-Backbone interact. energy: 1.453 local terms energy: -246.271616 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: -160.200 (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: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -889.085031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.085031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.885031 (E_RNA) where: Base-Base interactions energy: -489.231 where: short stacking energy: -193.790 Base-Backbone interact. energy: -0.658 local terms energy: -238.995303 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. 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: -901.002005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.002005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.202005 (E_RNA) where: Base-Base interactions energy: -523.899 where: short stacking energy: -208.150 Base-Backbone interact. energy: -1.207 local terms energy: -212.095450 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: -163.800 (S_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: -849.396665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.396665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.596665 (E_RNA) where: Base-Base interactions energy: -489.427 where: short stacking energy: -199.721 Base-Backbone interact. energy: 2.402 local terms energy: -198.571784 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1129.990964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.990964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.390964 (E_RNA) where: Base-Base interactions energy: -677.391 where: short stacking energy: -269.148 Base-Backbone interact. energy: 2.625 local terms energy: -289.624949 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -61.814 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1121.677291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.677291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.677291 (E_RNA) where: Base-Base interactions energy: -665.222 where: short stacking energy: -277.579 Base-Backbone interact. energy: 3.477 local terms energy: -297.932298 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -83.736 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1046.956251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.956251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.956251 (E_RNA) where: Base-Base interactions energy: -631.165 where: short stacking energy: -237.916 Base-Backbone interact. energy: -2.324 local terms energy: -251.467283 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: -162.000 (S_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: 157 Temperature: 1.050000 Total energy: -1081.872588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.872588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.872588 (E_RNA) where: Base-Base interactions energy: -655.589 where: short stacking energy: -250.435 Base-Backbone interact. energy: 1.803 local terms energy: -266.086668 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -978.373499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.373499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.973499 (E_RNA) where: Base-Base interactions energy: -561.154 where: short stacking energy: -225.707 Base-Backbone interact. energy: -1.224 local terms energy: -257.595613 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: -158.400 (S_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: -958.374750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.374750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.774750 (E_RNA) where: Base-Base interactions energy: -554.667 where: short stacking energy: -215.665 Base-Backbone interact. energy: -0.971 local terms energy: -237.137490 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: -165.600 (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: 157 Temperature: 1.200000 Total energy: -915.262777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.262777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.462777 (E_RNA) where: Base-Base interactions energy: -502.015 where: short stacking energy: -199.439 Base-Backbone interact. energy: 1.421 local terms energy: -250.868594 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -919.696389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.696389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.496389 (E_RNA) where: Base-Base interactions energy: -523.115 where: short stacking energy: -215.764 Base-Backbone interact. energy: -0.283 local terms energy: -236.099034 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -876.132749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.132749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.532749 (E_RNA) where: Base-Base interactions energy: -499.766 where: short stacking energy: -213.231 Base-Backbone interact. energy: 0.937 local terms energy: -211.704029 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: -165.600 (S_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: -832.991278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.991278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.991278 (E_RNA) where: Base-Base interactions energy: -481.229 where: short stacking energy: -188.596 Base-Backbone interact. energy: 3.294 local terms energy: -193.056981 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1142.450331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.450331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.650331 (E_RNA) where: Base-Base interactions energy: -675.578 where: short stacking energy: -280.316 Base-Backbone interact. energy: -0.575 local terms energy: -302.496748 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -82.858 Dist. restrs. and SS energy: -163.800 (S_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: 158 Temperature: 0.950000 Total energy: -1104.728047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.728047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.928047 (E_RNA) where: Base-Base interactions energy: -653.490 where: short stacking energy: -246.500 Base-Backbone interact. energy: -1.397 local terms energy: -286.040738 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -68.574 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1081.356512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.356512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.556512 (E_RNA) where: Base-Base interactions energy: -637.344 where: short stacking energy: -248.520 Base-Backbone interact. energy: -0.255 local terms energy: -279.958197 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -68.910 Dist. restrs. and SS energy: -163.800 (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: 158 Temperature: 1.050000 Total energy: -1027.144269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.144269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.544269 (E_RNA) where: Base-Base interactions energy: -587.747 where: short stacking energy: -232.174 Base-Backbone interact. energy: -1.434 local terms energy: -272.363253 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -974.268204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.268204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.468204 (E_RNA) where: Base-Base interactions energy: -558.923 where: short stacking energy: -229.637 Base-Backbone interact. energy: 3.164 local terms energy: -254.709153 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: -163.800 (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: 158 Temperature: 1.150000 Total energy: -975.412490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.412490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.412490 (E_RNA) where: Base-Base interactions energy: -549.879 where: short stacking energy: -213.667 Base-Backbone interact. energy: 1.119 local terms energy: -264.652895 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -62.143 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: -162.000 (S_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: 158 Temperature: 1.200000 Total energy: -902.642686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.642686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.642686 (E_RNA) where: Base-Base interactions energy: -499.398 where: short stacking energy: -193.434 Base-Backbone interact. energy: -0.883 local terms energy: -240.361618 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: -162.000 (S_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: -880.737504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.737504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.737504 (E_RNA) where: Base-Base interactions energy: -504.388 where: short stacking energy: -196.455 Base-Backbone interact. energy: 0.209 local terms energy: -214.558676 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -911.400615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.400615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.800615 (E_RNA) where: Base-Base interactions energy: -500.505 where: short stacking energy: -198.207 Base-Backbone interact. energy: -1.823 local terms energy: -243.471846 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: -165.600 (S_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: -814.775212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.775212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.775212 (E_RNA) where: Base-Base interactions energy: -446.397 where: short stacking energy: -177.959 Base-Backbone interact. energy: -1.533 local terms energy: -204.845960 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1142.515071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.515071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.915071 (E_RNA) where: Base-Base interactions energy: -686.446 where: short stacking energy: -279.549 Base-Backbone interact. energy: 0.637 local terms energy: -291.105951 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -79.416 Dist. restrs. and SS energy: -165.600 (S_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: 159 Temperature: 0.950000 Total energy: -1131.247353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.247353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.247353 (E_RNA) where: Base-Base interactions energy: -700.864 where: short stacking energy: -259.722 Base-Backbone interact. energy: 1.378 local terms energy: -269.761455 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1102.212009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.212009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.212009 (E_RNA) where: Base-Base interactions energy: -650.737 where: short stacking energy: -254.453 Base-Backbone interact. energy: -2.891 local terms energy: -286.584498 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: -162.000 (S_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: -1015.345634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.345634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.345634 (E_RNA) where: Base-Base interactions energy: -589.882 where: short stacking energy: -247.647 Base-Backbone interact. energy: -1.981 local terms energy: -261.482541 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1004.738757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.738757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.938757 (E_RNA) where: Base-Base interactions energy: -575.471 where: short stacking energy: -234.302 Base-Backbone interact. energy: -0.525 local terms energy: -273.943044 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: -154.800 (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: 159 Temperature: 1.150000 Total energy: -953.165668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.165668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.565668 (E_RNA) where: Base-Base interactions energy: -533.151 where: short stacking energy: -221.801 Base-Backbone interact. energy: -0.716 local terms energy: -253.698221 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -927.295379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.295379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.895379 (E_RNA) where: Base-Base interactions energy: -512.439 where: short stacking energy: -206.506 Base-Backbone interact. energy: -0.817 local terms energy: -255.638731 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -878.614555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.614555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.614555 (E_RNA) where: Base-Base interactions energy: -510.302 where: short stacking energy: -206.586 Base-Backbone interact. energy: -0.844 local terms energy: -205.468697 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -854.914537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.914537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.714537 (E_RNA) where: Base-Base interactions energy: -492.267 where: short stacking energy: -188.527 Base-Backbone interact. energy: -0.996 local terms energy: -201.451863 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -828.630431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.630431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.830431 (E_RNA) where: Base-Base interactions energy: -457.869 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.590 local terms energy: -206.371535 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1151.579766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.579766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.779766 (E_RNA) where: Base-Base interactions energy: -700.632 where: short stacking energy: -261.070 Base-Backbone interact. energy: -0.763 local terms energy: -286.384563 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1120.723701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.723701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.723701 (E_RNA) where: Base-Base interactions energy: -671.782 where: short stacking energy: -267.371 Base-Backbone interact. energy: 4.035 local terms energy: -290.976220 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -71.537 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1081.820096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.820096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.020096 (E_RNA) where: Base-Base interactions energy: -637.007 where: short stacking energy: -247.567 Base-Backbone interact. energy: -2.461 local terms energy: -278.552065 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: -163.800 (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: 160 Temperature: 1.050000 Total energy: -1025.670621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.670621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.670621 (E_RNA) where: Base-Base interactions energy: -598.288 where: short stacking energy: -235.405 Base-Backbone interact. energy: -1.354 local terms energy: -264.029018 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -991.203207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.203207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.403207 (E_RNA) where: Base-Base interactions energy: -564.944 where: short stacking energy: -228.324 Base-Backbone interact. energy: 0.425 local terms energy: -262.884559 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: -163.800 (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: 160 Temperature: 1.150000 Total energy: -955.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.386214 (E_RNA) where: Base-Base interactions energy: -537.355 where: short stacking energy: -218.815 Base-Backbone interact. energy: 0.403 local terms energy: -254.433381 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: -163.800 (S_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: 160 Temperature: 1.200000 Total energy: -934.765914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.765914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.765914 (E_RNA) where: Base-Base interactions energy: -536.674 where: short stacking energy: -215.591 Base-Backbone interact. energy: 1.049 local terms energy: -237.140717 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: -162.000 (S_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: 160 Temperature: 1.250000 Total energy: -890.617890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.617890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.017890 (E_RNA) where: Base-Base interactions energy: -507.706 where: short stacking energy: -195.021 Base-Backbone interact. energy: -1.179 local terms energy: -216.133434 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: -165.600 (S_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: -855.844926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.844926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.844926 (E_RNA) where: Base-Base interactions energy: -475.280 where: short stacking energy: -191.242 Base-Backbone interact. energy: -0.715 local terms energy: -217.850016 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -809.149048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.149048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.549048 (E_RNA) where: Base-Base interactions energy: -448.295 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.866 local terms energy: -203.388389 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: -156.600 (S_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: 161 Temperature: 0.900000 Total energy: -1165.977504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.977504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.177504 (E_RNA) where: Base-Base interactions energy: -732.677 where: short stacking energy: -260.484 Base-Backbone interact. energy: -1.036 local terms energy: -268.463993 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1100.350326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.350326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.750326 (E_RNA) where: Base-Base interactions energy: -653.127 where: short stacking energy: -262.239 Base-Backbone interact. energy: -0.248 local terms energy: -281.375057 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: -165.600 (S_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: 161 Temperature: 1.000000 Total energy: -1077.471061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.471061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.671061 (E_RNA) where: Base-Base interactions energy: -646.309 where: short stacking energy: -260.313 Base-Backbone interact. energy: -2.011 local terms energy: -265.351296 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: -163.800 (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: 161 Temperature: 1.050000 Total energy: -1021.873147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.873147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.073147 (E_RNA) where: Base-Base interactions energy: -617.522 where: short stacking energy: -242.004 Base-Backbone interact. energy: 0.176 local terms energy: -240.727126 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -979.831387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.831387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.031387 (E_RNA) where: Base-Base interactions energy: -550.712 where: short stacking energy: -235.920 Base-Backbone interact. energy: 1.238 local terms energy: -266.557431 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -72.608 Dist. restrs. and SS energy: -163.800 (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: 161 Temperature: 1.150000 Total energy: -956.724645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.724645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.924645 (E_RNA) where: Base-Base interactions energy: -554.593 where: short stacking energy: -235.554 Base-Backbone interact. energy: -0.722 local terms energy: -237.609870 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: -163.800 (S_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: 161 Temperature: 1.200000 Total energy: -934.250419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.250419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.050419 (E_RNA) where: Base-Base interactions energy: -533.299 where: short stacking energy: -211.529 Base-Backbone interact. energy: -0.950 local terms energy: -239.801357 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -884.897960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.897960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.297960 (E_RNA) where: Base-Base interactions energy: -488.074 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.659 local terms energy: -230.564602 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: -165.600 (S_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: 161 Temperature: 1.300000 Total energy: -863.493141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.493141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.693141 (E_RNA) where: Base-Base interactions energy: -491.483 where: short stacking energy: -197.567 Base-Backbone interact. energy: 1.180 local terms energy: -209.390209 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -809.004621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.004621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.404621 (E_RNA) where: Base-Base interactions energy: -455.489 where: short stacking energy: -177.683 Base-Backbone interact. energy: 0.136 local terms energy: -197.051755 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: -156.600 (S_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: 162 Temperature: 0.900000 Total energy: -1154.081046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.081046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.081046 (E_RNA) where: Base-Base interactions energy: -709.300 where: short stacking energy: -258.423 Base-Backbone interact. energy: -1.836 local terms energy: -280.945754 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1135.519785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.519785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.919785 (E_RNA) where: Base-Base interactions energy: -683.089 where: short stacking energy: -265.392 Base-Backbone interact. energy: 0.547 local terms energy: -287.378036 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -60.623 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: -165.600 (S_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: 162 Temperature: 1.000000 Total energy: -1062.872259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.872259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.872259 (E_RNA) where: Base-Base interactions energy: -617.916 where: short stacking energy: -241.388 Base-Backbone interact. energy: -1.518 local terms energy: -281.437784 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: -162.000 (S_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: -1039.729958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.729958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.129958 (E_RNA) where: Base-Base interactions energy: -623.553 where: short stacking energy: -238.506 Base-Backbone interact. energy: 2.089 local terms energy: -252.665351 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -995.110144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.110144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.910144 (E_RNA) where: Base-Base interactions energy: -566.820 where: short stacking energy: -238.839 Base-Backbone interact. energy: -0.667 local terms energy: -267.422821 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: -160.200 (S_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: 162 Temperature: 1.150000 Total energy: -968.352883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.352883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.552883 (E_RNA) where: Base-Base interactions energy: -552.294 where: short stacking energy: -213.205 Base-Backbone interact. energy: 0.202 local terms energy: -252.460519 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: -163.800 (S_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: 162 Temperature: 1.200000 Total energy: -953.620095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.620095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.820095 (E_RNA) where: Base-Base interactions energy: -541.492 where: short stacking energy: -215.185 Base-Backbone interact. energy: 1.413 local terms energy: -249.740669 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -840.398366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.398366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.998366 (E_RNA) where: Base-Base interactions energy: -470.657 where: short stacking energy: -191.307 Base-Backbone interact. energy: -0.328 local terms energy: -211.012992 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -857.921644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.921644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.921644 (E_RNA) where: Base-Base interactions energy: -471.077 where: short stacking energy: -195.038 Base-Backbone interact. energy: 0.689 local terms energy: -225.534241 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -831.288971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.288971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.888971 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -176.704 Base-Backbone interact. energy: 2.084 local terms energy: -229.928573 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: -158.400 (S_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: 163 Temperature: 0.900000 Total energy: -1173.662967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.662967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.862967 (E_RNA) where: Base-Base interactions energy: -726.193 where: short stacking energy: -263.003 Base-Backbone interact. energy: 2.412 local terms energy: -286.081965 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -72.325 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1150.725932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.725932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.725932 (E_RNA) where: Base-Base interactions energy: -687.439 where: short stacking energy: -264.661 Base-Backbone interact. energy: 0.957 local terms energy: -302.243914 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1071.523197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.523197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.923197 (E_RNA) where: Base-Base interactions energy: -625.304 where: short stacking energy: -249.334 Base-Backbone interact. energy: 1.468 local terms energy: -282.086932 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: -165.600 (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: 163 Temperature: 1.050000 Total energy: -1043.880171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.880171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.080171 (E_RNA) where: Base-Base interactions energy: -609.197 where: short stacking energy: -245.364 Base-Backbone interact. energy: -0.763 local terms energy: -270.119807 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -974.770666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.770666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.570666 (E_RNA) where: Base-Base interactions energy: -551.058 where: short stacking energy: -240.990 Base-Backbone interact. energy: -1.445 local terms energy: -262.067206 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: -160.200 (S_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: 163 Temperature: 1.150000 Total energy: -961.230052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.230052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.430052 (E_RNA) where: Base-Base interactions energy: -555.147 where: short stacking energy: -215.696 Base-Backbone interact. energy: 5.327 local terms energy: -247.610045 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: -163.800 (S_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: 163 Temperature: 1.200000 Total energy: -971.505934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.505934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.505934 (E_RNA) where: Base-Base interactions energy: -557.658 where: short stacking energy: -217.097 Base-Backbone interact. energy: 1.077 local terms energy: -252.925105 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: -162.000 (S_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: 163 Temperature: 1.250000 Total energy: -887.591572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.591572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.591572 (E_RNA) where: Base-Base interactions energy: -480.407 where: short stacking energy: -193.121 Base-Backbone interact. energy: -1.229 local terms energy: -243.955701 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: -162.000 (S_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: 163 Temperature: 1.300000 Total energy: -824.705612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.705612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.905612 (E_RNA) where: Base-Base interactions energy: -464.113 where: short stacking energy: -183.152 Base-Backbone interact. energy: -0.394 local terms energy: -205.398686 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -826.308359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.308359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.708359 (E_RNA) where: Base-Base interactions energy: -448.714 where: short stacking energy: -174.855 Base-Backbone interact. energy: -0.229 local terms energy: -211.764791 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: -165.600 (S_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: 164 Temperature: 0.900000 Total energy: -1179.739547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.139547 (E_RNA) where: Base-Base interactions energy: -728.344 where: short stacking energy: -268.450 Base-Backbone interact. energy: -1.777 local terms energy: -284.017761 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -69.976 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1158.309395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.309395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.709395 (E_RNA) where: Base-Base interactions energy: -705.634 where: short stacking energy: -268.274 Base-Backbone interact. energy: -1.432 local terms energy: -285.643530 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: -165.600 (S_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: 164 Temperature: 1.000000 Total energy: -1085.720847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.720847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.120847 (E_RNA) where: Base-Base interactions energy: -630.975 where: short stacking energy: -261.687 Base-Backbone interact. energy: -1.106 local terms energy: -288.039544 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: -165.600 (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: 164 Temperature: 1.050000 Total energy: -1068.079038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.079038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.279038 (E_RNA) where: Base-Base interactions energy: -638.370 where: short stacking energy: -246.173 Base-Backbone interact. energy: -1.546 local terms energy: -264.363494 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -990.467244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.467244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.467244 (E_RNA) where: Base-Base interactions energy: -582.620 where: short stacking energy: -246.354 Base-Backbone interact. energy: -1.039 local terms energy: -244.807953 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -956.621304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.621304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.421304 (E_RNA) where: Base-Base interactions energy: -554.324 where: short stacking energy: -213.458 Base-Backbone interact. energy: -0.270 local terms energy: -241.827565 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: -160.200 (S_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: 164 Temperature: 1.200000 Total energy: -976.099548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.099548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.299548 (E_RNA) where: Base-Base interactions energy: -552.865 where: short stacking energy: -215.102 Base-Backbone interact. energy: 0.266 local terms energy: -259.700001 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -858.602354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.602354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.802354 (E_RNA) where: Base-Base interactions energy: -473.920 where: short stacking energy: -173.855 Base-Backbone interact. energy: 1.652 local terms energy: -222.534040 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -857.100289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.100289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.300289 (E_RNA) where: Base-Base interactions energy: -481.014 where: short stacking energy: -192.611 Base-Backbone interact. energy: -0.117 local terms energy: -212.169397 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: -163.800 (S_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: 164 Temperature: 1.350000 Total energy: -812.095450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.095450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.895450 (E_RNA) where: Base-Base interactions energy: -448.863 where: short stacking energy: -174.821 Base-Backbone interact. energy: 2.688 local terms energy: -205.720140 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1181.259019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.259019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.459019 (E_RNA) where: Base-Base interactions energy: -729.128 where: short stacking energy: -262.979 Base-Backbone interact. energy: 1.446 local terms energy: -289.777306 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1137.163607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.163607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.363607 (E_RNA) where: Base-Base interactions energy: -685.056 where: short stacking energy: -272.187 Base-Backbone interact. energy: -2.262 local terms energy: -286.045970 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -72.959 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1074.584455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.584455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.784455 (E_RNA) where: Base-Base interactions energy: -640.932 where: short stacking energy: -263.308 Base-Backbone interact. energy: 1.801 local terms energy: -271.653389 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: -163.800 (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: 165 Temperature: 1.050000 Total energy: -1053.919103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.919103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.319103 (E_RNA) where: Base-Base interactions energy: -628.849 where: short stacking energy: -257.028 Base-Backbone interact. energy: 0.634 local terms energy: -260.104392 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1006.319664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.319664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.319664 (E_RNA) where: Base-Base interactions energy: -579.027 where: short stacking energy: -234.788 Base-Backbone interact. energy: -0.668 local terms energy: -264.625019 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -75.307 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -971.666622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.666622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.466622 (E_RNA) where: Base-Base interactions energy: -555.222 where: short stacking energy: -223.906 Base-Backbone interact. energy: -0.826 local terms energy: -255.418693 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: -160.200 (S_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: 165 Temperature: 1.200000 Total energy: -918.514875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.514875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.314875 (E_RNA) where: Base-Base interactions energy: -509.112 where: short stacking energy: -216.693 Base-Backbone interact. energy: -0.213 local terms energy: -248.990548 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: -160.200 (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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -879.144165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.144165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.944165 (E_RNA) where: Base-Base interactions energy: -481.928 where: short stacking energy: -188.303 Base-Backbone interact. energy: -0.532 local terms energy: -236.484502 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: -160.200 (S_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: 165 Temperature: 1.300000 Total energy: -853.303704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.303704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.703704 (E_RNA) where: Base-Base interactions energy: -457.926 where: short stacking energy: -180.406 Base-Backbone interact. energy: -0.928 local terms energy: -228.850221 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: -165.600 (S_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: 165 Temperature: 1.350000 Total energy: -813.328215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.328215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.128215 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -163.564 Base-Backbone interact. energy: -2.226 local terms energy: -214.602920 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1155.739731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.739731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.939731 (E_RNA) where: Base-Base interactions energy: -722.706 where: short stacking energy: -259.872 Base-Backbone interact. energy: 3.249 local terms energy: -272.482354 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1135.790569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.790569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.190569 (E_RNA) where: Base-Base interactions energy: -674.498 where: short stacking energy: -251.288 Base-Backbone interact. energy: 0.031 local terms energy: -295.723045 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -62.537 flat angles C4'-P-C4' energy: -64.946 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -70.551 Dist. restrs. and SS energy: -165.600 (S_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: 166 Temperature: 1.000000 Total energy: -1075.564701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.564701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.764701 (E_RNA) where: Base-Base interactions energy: -634.826 where: short stacking energy: -254.786 Base-Backbone interact. energy: -4.207 local terms energy: -272.731630 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1055.128978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.128978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.328978 (E_RNA) where: Base-Base interactions energy: -627.430 where: short stacking energy: -245.755 Base-Backbone interact. energy: 0.286 local terms energy: -264.185720 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -990.804908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.804908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.804908 (E_RNA) where: Base-Base interactions energy: -564.091 where: short stacking energy: -233.603 Base-Backbone interact. energy: -2.345 local terms energy: -262.368544 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -972.789250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.789250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.789250 (E_RNA) where: Base-Base interactions energy: -564.732 where: short stacking energy: -233.684 Base-Backbone interact. energy: -0.861 local terms energy: -245.196762 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: -162.000 (S_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: 166 Temperature: 1.200000 Total energy: -975.111256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.111256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.111256 (E_RNA) where: Base-Base interactions energy: -550.212 where: short stacking energy: -220.266 Base-Backbone interact. energy: 1.642 local terms energy: -264.541146 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -864.369892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.369892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.969892 (E_RNA) where: Base-Base interactions energy: -476.556 where: short stacking energy: -199.130 Base-Backbone interact. energy: -0.407 local terms energy: -229.007510 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -851.997967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.997967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.597967 (E_RNA) where: Base-Base interactions energy: -466.574 where: short stacking energy: -197.242 Base-Backbone interact. energy: -0.853 local terms energy: -226.170210 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -838.610010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.610010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.010010 (E_RNA) where: Base-Base interactions energy: -461.346 where: short stacking energy: -189.253 Base-Backbone interact. energy: -0.467 local terms energy: -220.197107 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: -156.600 (S_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: 167 Temperature: 0.900000 Total energy: -1166.299626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.299626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.699626 (E_RNA) where: Base-Base interactions energy: -726.642 where: short stacking energy: -254.309 Base-Backbone interact. energy: 0.108 local terms energy: -274.165903 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -70.673 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1116.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.003012 (E_RNA) where: Base-Base interactions energy: -652.191 where: short stacking energy: -246.103 Base-Backbone interact. energy: -0.766 local terms energy: -300.046148 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -76.766 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1056.563523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.563523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.963523 (E_RNA) where: Base-Base interactions energy: -620.618 where: short stacking energy: -249.937 Base-Backbone interact. energy: 1.618 local terms energy: -271.963860 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -66.805 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1048.560856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.560856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.760856 (E_RNA) where: Base-Base interactions energy: -618.609 where: short stacking energy: -250.376 Base-Backbone interact. energy: -0.783 local terms energy: -265.368682 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1027.095849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.095849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.295849 (E_RNA) where: Base-Base interactions energy: -565.884 where: short stacking energy: -238.456 Base-Backbone interact. energy: -0.204 local terms energy: -297.208203 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: -163.800 (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: 167 Temperature: 1.150000 Total energy: -972.396161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.396161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.796161 (E_RNA) where: Base-Base interactions energy: -559.287 where: short stacking energy: -216.059 Base-Backbone interact. energy: -1.832 local terms energy: -245.677421 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -957.554397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.554397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.754397 (E_RNA) where: Base-Base interactions energy: -551.273 where: short stacking energy: -216.549 Base-Backbone interact. energy: 2.501 local terms energy: -244.982764 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -873.454269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.454269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.654269 (E_RNA) where: Base-Base interactions energy: -498.163 where: short stacking energy: -214.151 Base-Backbone interact. energy: -1.217 local terms energy: -219.274312 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -855.209598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.209598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.209598 (E_RNA) where: Base-Base interactions energy: -476.321 where: short stacking energy: -206.482 Base-Backbone interact. energy: -0.380 local terms energy: -225.509036 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -836.419271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.419271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.219271 (E_RNA) where: Base-Base interactions energy: -463.788 where: short stacking energy: -173.398 Base-Backbone interact. energy: -1.316 local terms energy: -211.115615 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1177.290331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.290331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.290331 (E_RNA) where: Base-Base interactions energy: -742.128 where: short stacking energy: -264.722 Base-Backbone interact. energy: -0.055 local terms energy: -273.106605 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -65.768 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1097.413562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.413562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.613562 (E_RNA) where: Base-Base interactions energy: -654.109 where: short stacking energy: -258.243 Base-Backbone interact. energy: -1.363 local terms energy: -278.140905 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1052.150402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.150402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.550402 (E_RNA) where: Base-Base interactions energy: -615.984 where: short stacking energy: -248.023 Base-Backbone interact. energy: -1.595 local terms energy: -268.971072 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -62.723 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: -165.600 (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: 168 Temperature: 1.050000 Total energy: -1044.810922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.810922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.210922 (E_RNA) where: Base-Base interactions energy: -604.480 where: short stacking energy: -243.486 Base-Backbone interact. energy: -3.134 local terms energy: -271.596364 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -991.677845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.677845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.877845 (E_RNA) where: Base-Base interactions energy: -558.877 where: short stacking energy: -238.893 Base-Backbone interact. energy: -0.305 local terms energy: -268.696047 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -70.160 Dist. restrs. and SS energy: -163.800 (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: 168 Temperature: 1.150000 Total energy: -988.257360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.257360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.657360 (E_RNA) where: Base-Base interactions energy: -559.287 where: short stacking energy: -230.349 Base-Backbone interact. energy: 2.511 local terms energy: -265.881241 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -67.601 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -883.284500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.284500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.284500 (E_RNA) where: Base-Base interactions energy: -479.980 where: short stacking energy: -190.893 Base-Backbone interact. energy: -1.315 local terms energy: -239.990032 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -917.597095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.597095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.597095 (E_RNA) where: Base-Base interactions energy: -507.997 where: short stacking energy: -202.087 Base-Backbone interact. energy: -1.424 local terms energy: -246.176088 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -878.256445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.256445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.856445 (E_RNA) where: Base-Base interactions energy: -492.771 where: short stacking energy: -201.652 Base-Backbone interact. energy: 0.109 local terms energy: -227.194922 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -851.196958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.196958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.796958 (E_RNA) where: Base-Base interactions energy: -480.252 where: short stacking energy: -189.856 Base-Backbone interact. energy: -0.597 local terms energy: -211.948463 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: -158.400 (S_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: 169 Temperature: 0.900000 Total energy: -1139.198583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.198583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.198583 (E_RNA) where: Base-Base interactions energy: -693.948 where: short stacking energy: -246.046 Base-Backbone interact. energy: -0.595 local terms energy: -282.655483 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1071.673659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.673659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.073659 (E_RNA) where: Base-Base interactions energy: -637.206 where: short stacking energy: -254.452 Base-Backbone interact. energy: -0.041 local terms energy: -268.827493 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1067.504430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.504430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.704430 (E_RNA) where: Base-Base interactions energy: -613.212 where: short stacking energy: -254.850 Base-Backbone interact. energy: -2.018 local terms energy: -288.474966 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -66.240 Dist. restrs. and SS energy: -163.800 (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: 169 Temperature: 1.050000 Total energy: -1047.128620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.128620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.328620 (E_RNA) where: Base-Base interactions energy: -634.099 where: short stacking energy: -235.096 Base-Backbone interact. energy: -0.392 local terms energy: -248.837606 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -982.767705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.767705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.167705 (E_RNA) where: Base-Base interactions energy: -564.862 where: short stacking energy: -236.220 Base-Backbone interact. energy: -0.324 local terms energy: -251.981680 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -68.236 Dist. restrs. and SS energy: -165.600 (S_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: -985.745110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.745110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.745110 (E_RNA) where: Base-Base interactions energy: -568.687 where: short stacking energy: -240.223 Base-Backbone interact. energy: 0.539 local terms energy: -255.596556 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -897.828787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.828787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.228787 (E_RNA) where: Base-Base interactions energy: -507.238 where: short stacking energy: -198.052 Base-Backbone interact. energy: -2.030 local terms energy: -231.960560 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -897.388372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.388372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.388372 (E_RNA) where: Base-Base interactions energy: -512.932 where: short stacking energy: -220.844 Base-Backbone interact. energy: 1.105 local terms energy: -223.562289 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -859.359406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.359406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.359406 (E_RNA) where: Base-Base interactions energy: -470.211 where: short stacking energy: -198.184 Base-Backbone interact. energy: -0.965 local terms energy: -226.183573 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -829.957204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.957204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.157204 (E_RNA) where: Base-Base interactions energy: -453.199 where: short stacking energy: -183.285 Base-Backbone interact. energy: 0.610 local terms energy: -213.568089 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1146.655790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.655790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.055790 (E_RNA) where: Base-Base interactions energy: -711.266 where: short stacking energy: -255.797 Base-Backbone interact. energy: 2.743 local terms energy: -272.532813 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: -165.600 (S_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: 170 Temperature: 0.950000 Total energy: -1090.510430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.510430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.910430 (E_RNA) where: Base-Base interactions energy: -651.266 where: short stacking energy: -253.904 Base-Backbone interact. energy: -1.343 local terms energy: -272.300963 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -66.702 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1056.474096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.474096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.674096 (E_RNA) where: Base-Base interactions energy: -601.443 where: short stacking energy: -252.332 Base-Backbone interact. energy: -3.078 local terms energy: -288.153141 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: -163.800 (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: 170 Temperature: 1.050000 Total energy: -1049.978299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.978299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.778299 (E_RNA) where: Base-Base interactions energy: -636.105 where: short stacking energy: -229.179 Base-Backbone interact. energy: -1.431 local terms energy: -252.241629 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1010.872013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.872013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.072013 (E_RNA) where: Base-Base interactions energy: -572.475 where: short stacking energy: -244.947 Base-Backbone interact. energy: 2.491 local terms energy: -277.087331 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -73.846 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -967.174849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.174849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.374849 (E_RNA) where: Base-Base interactions energy: -540.574 where: short stacking energy: -214.846 Base-Backbone interact. energy: -0.575 local terms energy: -262.225885 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: -163.800 (S_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: 170 Temperature: 1.200000 Total energy: -921.702324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.702324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.702324 (E_RNA) where: Base-Base interactions energy: -527.315 where: short stacking energy: -217.411 Base-Backbone interact. energy: 0.957 local terms energy: -233.344357 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: -162.000 (S_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: 170 Temperature: 1.250000 Total energy: -892.242371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.242371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.642371 (E_RNA) where: Base-Base interactions energy: -501.915 where: short stacking energy: -208.042 Base-Backbone interact. energy: -0.228 local terms energy: -224.500333 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: -165.600 (S_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: 170 Temperature: 1.300000 Total energy: -837.849620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.849620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.849620 (E_RNA) where: Base-Base interactions energy: -456.282 where: short stacking energy: -186.915 Base-Backbone interact. energy: 0.176 local terms energy: -219.743394 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -840.213289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.213289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.213289 (E_RNA) where: Base-Base interactions energy: -446.590 where: short stacking energy: -165.350 Base-Backbone interact. energy: -1.946 local terms energy: -229.677494 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: -162.000 (S_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: 171 Temperature: 0.900000 Total energy: -1156.041847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.041847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.041847 (E_RNA) where: Base-Base interactions energy: -709.888 where: short stacking energy: -255.687 Base-Backbone interact. energy: 0.971 local terms energy: -285.125190 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1082.023250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.023250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.423250 (E_RNA) where: Base-Base interactions energy: -627.493 where: short stacking energy: -243.138 Base-Backbone interact. energy: -3.772 local terms energy: -285.157871 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: -165.600 (S_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: 171 Temperature: 1.000000 Total energy: -1076.610591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.610591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.010591 (E_RNA) where: Base-Base interactions energy: -635.835 where: short stacking energy: -241.918 Base-Backbone interact. energy: -0.785 local terms energy: -274.390449 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1044.519884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.519884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.919884 (E_RNA) where: Base-Base interactions energy: -607.985 where: short stacking energy: -253.180 Base-Backbone interact. energy: 0.617 local terms energy: -271.551417 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -76.547 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1033.980378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.980378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.380378 (E_RNA) where: Base-Base interactions energy: -614.405 where: short stacking energy: -229.715 Base-Backbone interact. energy: -2.093 local terms energy: -251.882381 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: -165.600 (S_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: 171 Temperature: 1.150000 Total energy: -965.618558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.618558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.018558 (E_RNA) where: Base-Base interactions energy: -550.596 where: short stacking energy: -215.039 Base-Backbone interact. energy: 0.787 local terms energy: -250.208796 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -917.135605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.135605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.735605 (E_RNA) where: Base-Base interactions energy: -525.213 where: short stacking energy: -220.018 Base-Backbone interact. energy: -0.753 local terms energy: -232.769911 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -54.444 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -865.061385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.061385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.261385 (E_RNA) where: Base-Base interactions energy: -459.960 where: short stacking energy: -181.269 Base-Backbone interact. energy: 0.420 local terms energy: -241.721243 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -862.244871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.244871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.844871 (E_RNA) where: Base-Base interactions energy: -472.109 where: short stacking energy: -195.808 Base-Backbone interact. energy: 0.145 local terms energy: -231.881030 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -832.358682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.358682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.758682 (E_RNA) where: Base-Base interactions energy: -473.145 where: short stacking energy: -186.110 Base-Backbone interact. energy: 3.197 local terms energy: -205.810880 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: -156.600 (S_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: 172 Temperature: 0.900000 Total energy: -1160.833246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.833246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.033246 (E_RNA) where: Base-Base interactions energy: -726.867 where: short stacking energy: -267.467 Base-Backbone interact. energy: 2.116 local terms energy: -272.282045 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -62.311 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1073.440117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.440117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.640117 (E_RNA) where: Base-Base interactions energy: -645.054 where: short stacking energy: -247.154 Base-Backbone interact. energy: -1.451 local terms energy: -263.135318 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1101.114928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.114928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.714928 (E_RNA) where: Base-Base interactions energy: -664.135 where: short stacking energy: -274.014 Base-Backbone interact. energy: 1.240 local terms energy: -279.820036 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -61.556 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1060.548507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.548507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.948507 (E_RNA) where: Base-Base interactions energy: -618.742 where: short stacking energy: -260.768 Base-Backbone interact. energy: -0.879 local terms energy: -275.327671 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1018.161972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.161972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.161972 (E_RNA) where: Base-Base interactions energy: -603.094 where: short stacking energy: -240.192 Base-Backbone interact. energy: -0.840 local terms energy: -252.227248 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -963.746169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.746169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.946169 (E_RNA) where: Base-Base interactions energy: -549.691 where: short stacking energy: -208.140 Base-Backbone interact. energy: -0.895 local terms energy: -249.360716 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: -163.800 (S_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: 172 Temperature: 1.200000 Total energy: -912.475637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.475637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.675637 (E_RNA) where: Base-Base interactions energy: -527.548 where: short stacking energy: -208.275 Base-Backbone interact. energy: -0.637 local terms energy: -229.489953 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -875.943071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.943071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.143071 (E_RNA) where: Base-Base interactions energy: -470.090 where: short stacking energy: -196.417 Base-Backbone interact. energy: 1.086 local terms energy: -243.139411 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -851.224178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.224178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.624178 (E_RNA) where: Base-Base interactions energy: -462.262 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.804 local terms energy: -231.558416 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -825.861703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.861703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.061703 (E_RNA) where: Base-Base interactions energy: -464.060 where: short stacking energy: -178.817 Base-Backbone interact. energy: -1.300 local terms energy: -205.702201 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1144.301823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.301823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.501823 (E_RNA) where: Base-Base interactions energy: -691.805 where: short stacking energy: -249.460 Base-Backbone interact. energy: -2.253 local terms energy: -286.443542 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -67.389 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: -163.800 (S_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: 173 Temperature: 0.950000 Total energy: -1104.610665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.610665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.010665 (E_RNA) where: Base-Base interactions energy: -651.522 where: short stacking energy: -249.816 Base-Backbone interact. energy: -2.772 local terms energy: -284.716780 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1062.640713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.640713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.840713 (E_RNA) where: Base-Base interactions energy: -617.662 where: short stacking energy: -242.103 Base-Backbone interact. energy: -0.504 local terms energy: -280.674848 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1047.455666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.455666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.855666 (E_RNA) where: Base-Base interactions energy: -594.937 where: short stacking energy: -251.841 Base-Backbone interact. energy: -0.451 local terms energy: -286.467061 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -72.384 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1006.967873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.967873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.567873 (E_RNA) where: Base-Base interactions energy: -593.117 where: short stacking energy: -240.603 Base-Backbone interact. energy: -2.064 local terms energy: -253.387225 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: -158.400 (S_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: 173 Temperature: 1.150000 Total energy: -988.609428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.609428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.809428 (E_RNA) where: Base-Base interactions energy: -562.430 where: short stacking energy: -233.541 Base-Backbone interact. energy: 0.526 local terms energy: -262.905533 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: -163.800 (S_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: 173 Temperature: 1.200000 Total energy: -915.188492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.188492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.188492 (E_RNA) where: Base-Base interactions energy: -511.978 where: short stacking energy: -200.277 Base-Backbone interact. energy: 1.853 local terms energy: -243.063626 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: -162.000 (S_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: 173 Temperature: 1.250000 Total energy: -868.831430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.831430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.031430 (E_RNA) where: Base-Base interactions energy: -468.686 where: short stacking energy: -182.330 Base-Backbone interact. energy: 1.821 local terms energy: -238.166668 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -855.737768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.737768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.137768 (E_RNA) where: Base-Base interactions energy: -477.427 where: short stacking energy: -202.038 Base-Backbone interact. energy: -1.743 local terms energy: -219.968084 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -821.608348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.608348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.608348 (E_RNA) where: Base-Base interactions energy: -472.628 where: short stacking energy: -180.015 Base-Backbone interact. energy: -2.202 local terms energy: -184.778035 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: -162.000 (S_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: 174 Temperature: 0.900000 Total energy: -1147.308492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.308492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.708492 (E_RNA) where: Base-Base interactions energy: -699.056 where: short stacking energy: -264.907 Base-Backbone interact. energy: -0.096 local terms energy: -282.556209 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -70.433 Dist. restrs. and SS energy: -165.600 (S_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: 174 Temperature: 0.950000 Total energy: -1127.649146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.649146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.649146 (E_RNA) where: Base-Base interactions energy: -671.933 where: short stacking energy: -264.685 Base-Backbone interact. energy: -0.706 local terms energy: -293.010436 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1070.146348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.146348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.146348 (E_RNA) where: Base-Base interactions energy: -623.127 where: short stacking energy: -255.454 Base-Backbone interact. energy: -1.699 local terms energy: -283.320352 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1047.321224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.321224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.721224 (E_RNA) where: Base-Base interactions energy: -625.181 where: short stacking energy: -246.317 Base-Backbone interact. energy: -0.704 local terms energy: -255.835764 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1001.402183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.402183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.602183 (E_RNA) where: Base-Base interactions energy: -587.204 where: short stacking energy: -243.870 Base-Backbone interact. energy: 0.220 local terms energy: -250.618738 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -982.010866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.010866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.210866 (E_RNA) where: Base-Base interactions energy: -549.444 where: short stacking energy: -230.372 Base-Backbone interact. energy: -1.929 local terms energy: -266.837355 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -68.686 Dist. restrs. and SS energy: -163.800 (S_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: 174 Temperature: 1.200000 Total energy: -905.786854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.786854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.986854 (E_RNA) where: Base-Base interactions energy: -507.433 where: short stacking energy: -193.942 Base-Backbone interact. energy: 1.755 local terms energy: -236.308834 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -873.567928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.567928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.367928 (E_RNA) where: Base-Base interactions energy: -478.807 where: short stacking energy: -180.683 Base-Backbone interact. energy: -0.656 local terms energy: -233.905472 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -860.704510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.704510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.904510 (E_RNA) where: Base-Base interactions energy: -482.586 where: short stacking energy: -199.118 Base-Backbone interact. energy: -2.131 local terms energy: -212.188055 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: -163.800 (S_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: 174 Temperature: 1.350000 Total energy: -835.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.709113 (E_RNA) where: Base-Base interactions energy: -467.909 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.204 local terms energy: -207.596525 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1150.675817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.675817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.075817 (E_RNA) where: Base-Base interactions energy: -700.084 where: short stacking energy: -261.348 Base-Backbone interact. energy: 4.122 local terms energy: -289.113834 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: -165.600 (S_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: 175 Temperature: 0.950000 Total energy: -1105.359474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.359474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.759474 (E_RNA) where: Base-Base interactions energy: -651.525 where: short stacking energy: -271.161 Base-Backbone interact. energy: -0.890 local terms energy: -287.344847 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1059.498569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.698569 (E_RNA) where: Base-Base interactions energy: -620.052 where: short stacking energy: -259.303 Base-Backbone interact. energy: -2.780 local terms energy: -272.866224 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1042.249823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.249823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.649823 (E_RNA) where: Base-Base interactions energy: -601.546 where: short stacking energy: -246.275 Base-Backbone interact. energy: -1.696 local terms energy: -273.407774 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -994.738716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.738716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.138716 (E_RNA) where: Base-Base interactions energy: -564.961 where: short stacking energy: -227.938 Base-Backbone interact. energy: 0.742 local terms energy: -264.920296 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: -165.600 (S_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: 175 Temperature: 1.150000 Total energy: -968.872331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.872331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.272331 (E_RNA) where: Base-Base interactions energy: -554.394 where: short stacking energy: -205.311 Base-Backbone interact. energy: 1.714 local terms energy: -250.592328 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -880.728508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.728508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.728508 (E_RNA) where: Base-Base interactions energy: -493.137 where: short stacking energy: -197.559 Base-Backbone interact. energy: 0.273 local terms energy: -225.864871 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -889.106446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.106446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.106446 (E_RNA) where: Base-Base interactions energy: -514.030 where: short stacking energy: -212.041 Base-Backbone interact. energy: 1.316 local terms energy: -214.392603 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: -162.000 (S_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: 175 Temperature: 1.300000 Total energy: -848.546180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.546180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.546180 (E_RNA) where: Base-Base interactions energy: -460.287 where: short stacking energy: -185.564 Base-Backbone interact. energy: -0.666 local terms energy: -225.592974 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -840.553007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.553007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.553007 (E_RNA) where: Base-Base interactions energy: -461.872 where: short stacking energy: -188.196 Base-Backbone interact. energy: -0.903 local terms energy: -215.777463 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -162.000 (S_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: 176 Temperature: 0.900000 Total energy: -1119.653171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.653171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.853171 (E_RNA) where: Base-Base interactions energy: -658.569 where: short stacking energy: -267.017 Base-Backbone interact. energy: -1.412 local terms energy: -295.871495 where: bonds (distance) C4'-P energy: -60.522 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -77.647 Dist. restrs. and SS energy: -163.800 (S_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: 176 Temperature: 0.950000 Total energy: -1120.445960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.445960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.845960 (E_RNA) where: Base-Base interactions energy: -671.538 where: short stacking energy: -254.911 Base-Backbone interact. energy: 1.259 local terms energy: -284.567294 where: bonds (distance) C4'-P energy: -60.599 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1032.538865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.538865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.938865 (E_RNA) where: Base-Base interactions energy: -605.496 where: short stacking energy: -254.624 Base-Backbone interact. energy: -0.523 local terms energy: -260.920021 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1015.441082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.441082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.641082 (E_RNA) where: Base-Base interactions energy: -578.566 where: short stacking energy: -249.757 Base-Backbone interact. energy: -1.574 local terms energy: -271.500978 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -71.127 Dist. restrs. and SS energy: -163.800 (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: 176 Temperature: 1.100000 Total energy: -1015.016632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.016632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.416632 (E_RNA) where: Base-Base interactions energy: -599.446 where: short stacking energy: -239.317 Base-Backbone interact. energy: -1.844 local terms energy: -248.126241 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: -165.600 (S_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: 176 Temperature: 1.150000 Total energy: -993.951585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.951585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.951585 (E_RNA) where: Base-Base interactions energy: -565.123 where: short stacking energy: -237.665 Base-Backbone interact. energy: -0.353 local terms energy: -266.476482 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -74.673 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -870.514192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.514192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.114192 (E_RNA) where: Base-Base interactions energy: -488.049 where: short stacking energy: -206.645 Base-Backbone interact. energy: 1.244 local terms energy: -225.308954 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -889.754240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.754240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.354240 (E_RNA) where: Base-Base interactions energy: -507.520 where: short stacking energy: -210.604 Base-Backbone interact. energy: -3.118 local terms energy: -220.716024 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -864.283904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.283904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.883904 (E_RNA) where: Base-Base interactions energy: -482.047 where: short stacking energy: -196.451 Base-Backbone interact. energy: -0.512 local terms energy: -223.325124 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -771.918368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.918368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318368 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -154.288 Base-Backbone interact. energy: 2.064 local terms energy: -204.212724 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: -165.600 (S_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: 177 Temperature: 0.900000 Total energy: -1145.294058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.294058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.494058 (E_RNA) where: Base-Base interactions energy: -669.617 where: short stacking energy: -258.038 Base-Backbone interact. energy: -3.260 local terms energy: -308.617018 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: -163.800 (S_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: 177 Temperature: 0.950000 Total energy: -1116.347847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.347847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.347847 (E_RNA) where: Base-Base interactions energy: -671.793 where: short stacking energy: -254.431 Base-Backbone interact. energy: -0.259 local terms energy: -282.295793 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -67.942 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1044.934225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.934225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.934225 (E_RNA) where: Base-Base interactions energy: -615.678 where: short stacking energy: -245.912 Base-Backbone interact. energy: 0.043 local terms energy: -267.299606 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: -162.000 (S_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: -1044.641230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.641230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.841230 (E_RNA) where: Base-Base interactions energy: -607.453 where: short stacking energy: -243.522 Base-Backbone interact. energy: 0.026 local terms energy: -273.413939 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -982.900781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.900781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.100781 (E_RNA) where: Base-Base interactions energy: -552.890 where: short stacking energy: -223.751 Base-Backbone interact. energy: -2.555 local terms energy: -263.655332 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -978.938474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.938474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.938474 (E_RNA) where: Base-Base interactions energy: -567.307 where: short stacking energy: -215.094 Base-Backbone interact. energy: 0.045 local terms energy: -249.676448 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -886.742469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.742469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.142469 (E_RNA) where: Base-Base interactions energy: -484.940 where: short stacking energy: -187.520 Base-Backbone interact. energy: -1.082 local terms energy: -235.120957 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -884.244813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.244813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.044813 (E_RNA) where: Base-Base interactions energy: -498.248 where: short stacking energy: -209.321 Base-Backbone interact. energy: -3.003 local terms energy: -222.793709 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -873.835960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.835960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.035960 (E_RNA) where: Base-Base interactions energy: -495.464 where: short stacking energy: -201.164 Base-Backbone interact. energy: 5.085 local terms energy: -219.657508 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: -163.800 (S_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: 177 Temperature: 1.350000 Total energy: -788.514193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.514193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.914193 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.212 local terms energy: -194.880319 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: -165.600 (S_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: 178 Temperature: 0.900000 Total energy: -1150.820030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.820030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.020030 (E_RNA) where: Base-Base interactions energy: -693.033 where: short stacking energy: -264.971 Base-Backbone interact. energy: 1.340 local terms energy: -295.326853 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: -163.800 (S_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: 178 Temperature: 0.950000 Total energy: -1120.868093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.868093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.868093 (E_RNA) where: Base-Base interactions energy: -667.186 where: short stacking energy: -267.336 Base-Backbone interact. energy: -0.918 local terms energy: -290.763912 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -78.395 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1058.941347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.941347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.541347 (E_RNA) where: Base-Base interactions energy: -628.272 where: short stacking energy: -240.522 Base-Backbone interact. energy: -2.218 local terms energy: -270.050774 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1041.469130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.469130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.869130 (E_RNA) where: Base-Base interactions energy: -608.706 where: short stacking energy: -236.081 Base-Backbone interact. energy: -1.077 local terms energy: -266.086306 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -986.230519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.230519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.230519 (E_RNA) where: Base-Base interactions energy: -559.934 where: short stacking energy: -236.734 Base-Backbone interact. energy: -1.499 local terms energy: -262.797568 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -954.955524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.955524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.155524 (E_RNA) where: Base-Base interactions energy: -534.412 where: short stacking energy: -223.229 Base-Backbone interact. energy: -1.925 local terms energy: -254.818186 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: -163.800 (S_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: 178 Temperature: 1.200000 Total energy: -904.207135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.207135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.607135 (E_RNA) where: Base-Base interactions energy: -495.999 where: short stacking energy: -198.431 Base-Backbone interact. energy: -0.765 local terms energy: -241.843814 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -845.315912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.315912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.515912 (E_RNA) where: Base-Base interactions energy: -460.475 where: short stacking energy: -175.406 Base-Backbone interact. energy: -0.212 local terms energy: -220.828463 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -822.980986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.980986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.380986 (E_RNA) where: Base-Base interactions energy: -446.884 where: short stacking energy: -180.644 Base-Backbone interact. energy: -1.003 local terms energy: -218.493110 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: -156.600 (S_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: -855.434253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.434253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.634253 (E_RNA) where: Base-Base interactions energy: -472.052 where: short stacking energy: -191.525 Base-Backbone interact. energy: -0.204 local terms energy: -228.378701 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1142.038683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.038683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.438683 (E_RNA) where: Base-Base interactions energy: -694.241 where: short stacking energy: -261.779 Base-Backbone interact. energy: -1.477 local terms energy: -280.720449 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: -165.600 (S_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: 179 Temperature: 0.950000 Total energy: -1122.995404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.995404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.395404 (E_RNA) where: Base-Base interactions energy: -671.912 where: short stacking energy: -262.607 Base-Backbone interact. energy: -1.001 local terms energy: -284.482375 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -74.510 Dist. restrs. and SS energy: -165.600 (S_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: 179 Temperature: 1.000000 Total energy: -1052.641367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.641367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.841367 (E_RNA) where: Base-Base interactions energy: -622.396 where: short stacking energy: -239.403 Base-Backbone interact. energy: -1.046 local terms energy: -265.398971 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1044.331283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.331283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.731283 (E_RNA) where: Base-Base interactions energy: -611.969 where: short stacking energy: -249.428 Base-Backbone interact. energy: 1.100 local terms energy: -267.862301 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -57.661 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -970.934656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.934656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.334656 (E_RNA) where: Base-Base interactions energy: -533.924 where: short stacking energy: -224.668 Base-Backbone interact. energy: -0.258 local terms energy: -271.152131 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: -165.600 (S_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: -973.703973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.703973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.103973 (E_RNA) where: Base-Base interactions energy: -550.117 where: short stacking energy: -218.057 Base-Backbone interact. energy: -0.872 local terms energy: -257.114410 where: bonds (distance) C4'-P energy: -61.895 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -902.059179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.059179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.059179 (E_RNA) where: Base-Base interactions energy: -483.056 where: short stacking energy: -214.273 Base-Backbone interact. energy: -0.831 local terms energy: -256.171571 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -862.015192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.015192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.015192 (E_RNA) where: Base-Base interactions energy: -472.203 where: short stacking energy: -197.835 Base-Backbone interact. energy: -1.740 local terms energy: -226.072348 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: -162.000 (S_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: 179 Temperature: 1.300000 Total energy: -844.178132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.178132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.178132 (E_RNA) where: Base-Base interactions energy: -472.892 where: short stacking energy: -202.556 Base-Backbone interact. energy: 1.408 local terms energy: -210.694908 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -901.159509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.159509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.959509 (E_RNA) where: Base-Base interactions energy: -521.760 where: short stacking energy: -220.298 Base-Backbone interact. energy: 3.089 local terms energy: -222.287874 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1142.128632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.128632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.128632 (E_RNA) where: Base-Base interactions energy: -689.905 where: short stacking energy: -259.970 Base-Backbone interact. energy: 1.556 local terms energy: -291.780341 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1099.421566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.421566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.621566 (E_RNA) where: Base-Base interactions energy: -663.017 where: short stacking energy: -260.262 Base-Backbone interact. energy: 0.516 local terms energy: -273.119836 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1079.401962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.401962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.601962 (E_RNA) where: Base-Base interactions energy: -635.466 where: short stacking energy: -243.276 Base-Backbone interact. energy: -0.975 local terms energy: -279.160634 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -64.257 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: -163.800 (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: 180 Temperature: 1.050000 Total energy: -1030.048456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.048456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.048456 (E_RNA) where: Base-Base interactions energy: -603.541 where: short stacking energy: -233.529 Base-Backbone interact. energy: -1.498 local terms energy: -263.009231 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: -162.000 (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: 180 Temperature: 1.100000 Total energy: -988.480552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.480552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.480552 (E_RNA) where: Base-Base interactions energy: -567.989 where: short stacking energy: -225.115 Base-Backbone interact. energy: 0.831 local terms energy: -259.322707 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -963.837724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.837724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.837724 (E_RNA) where: Base-Base interactions energy: -533.361 where: short stacking energy: -214.071 Base-Backbone interact. energy: -0.782 local terms energy: -267.694690 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: -162.000 (S_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: 180 Temperature: 1.200000 Total energy: -926.346800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.346800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.546800 (E_RNA) where: Base-Base interactions energy: -523.313 where: short stacking energy: -197.658 Base-Backbone interact. energy: -0.974 local terms energy: -238.259920 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -882.434328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.434328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.634328 (E_RNA) where: Base-Base interactions energy: -484.805 where: short stacking energy: -187.681 Base-Backbone interact. energy: -1.209 local terms energy: -232.620410 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -896.949609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.949609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.749609 (E_RNA) where: Base-Base interactions energy: -499.866 where: short stacking energy: -201.308 Base-Backbone interact. energy: -1.392 local terms energy: -235.491579 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -834.526182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.526182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.926182 (E_RNA) where: Base-Base interactions energy: -460.421 where: short stacking energy: -186.767 Base-Backbone interact. energy: 2.227 local terms energy: -219.732440 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: -156.600 (S_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: 181 Temperature: 0.900000 Total energy: -1156.037486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.037486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.237486 (E_RNA) where: Base-Base interactions energy: -704.266 where: short stacking energy: -252.435 Base-Backbone interact. energy: -0.423 local terms energy: -287.548958 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -64.692 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: -163.800 (S_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: 181 Temperature: 0.950000 Total energy: -1104.950327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.950327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.150327 (E_RNA) where: Base-Base interactions energy: -657.007 where: short stacking energy: -252.572 Base-Backbone interact. energy: -1.461 local terms energy: -282.683166 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1091.696746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.696746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.696746 (E_RNA) where: Base-Base interactions energy: -643.805 where: short stacking energy: -259.640 Base-Backbone interact. energy: 2.907 local terms energy: -288.798536 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: -162.000 (S_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: 181 Temperature: 1.050000 Total energy: -1020.810702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.810702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.210702 (E_RNA) where: Base-Base interactions energy: -581.347 where: short stacking energy: -239.048 Base-Backbone interact. energy: 0.666 local terms energy: -274.529555 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1006.246917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.246917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.446917 (E_RNA) where: Base-Base interactions energy: -573.977 where: short stacking energy: -233.786 Base-Backbone interact. energy: -0.789 local terms energy: -267.680608 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -967.644253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.644253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.844253 (E_RNA) where: Base-Base interactions energy: -545.891 where: short stacking energy: -222.628 Base-Backbone interact. energy: -1.907 local terms energy: -256.046741 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -903.195060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.195060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.595060 (E_RNA) where: Base-Base interactions energy: -514.193 where: short stacking energy: -207.440 Base-Backbone interact. energy: 1.056 local terms energy: -224.457551 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -891.834385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.834385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.434385 (E_RNA) where: Base-Base interactions energy: -506.726 where: short stacking energy: -194.730 Base-Backbone interact. energy: 4.302 local terms energy: -231.010639 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -861.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.230181 (E_RNA) where: Base-Base interactions energy: -471.684 where: short stacking energy: -184.000 Base-Backbone interact. energy: 0.832 local terms energy: -228.378638 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -824.701988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.701988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.501988 (E_RNA) where: Base-Base interactions energy: -459.494 where: short stacking energy: -185.946 Base-Backbone interact. energy: -0.844 local terms energy: -204.163626 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1149.855673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.855673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.255673 (E_RNA) where: Base-Base interactions energy: -722.401 where: short stacking energy: -268.430 Base-Backbone interact. energy: -0.622 local terms energy: -261.232070 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: -165.600 (S_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: 182 Temperature: 0.950000 Total energy: -1090.658527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.658527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.058527 (E_RNA) where: Base-Base interactions energy: -647.535 where: short stacking energy: -247.809 Base-Backbone interact. energy: 0.413 local terms energy: -277.936296 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1058.787651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.787651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.787651 (E_RNA) where: Base-Base interactions energy: -602.992 where: short stacking energy: -281.859 Base-Backbone interact. energy: -0.908 local terms energy: -292.887322 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1064.127420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.127420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.527420 (E_RNA) where: Base-Base interactions energy: -631.798 where: short stacking energy: -240.464 Base-Backbone interact. energy: -0.748 local terms energy: -265.981423 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -66.379 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1022.806387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.806387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.006387 (E_RNA) where: Base-Base interactions energy: -609.384 where: short stacking energy: -236.550 Base-Backbone interact. energy: 2.849 local terms energy: -252.470432 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -941.555083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.555083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.555083 (E_RNA) where: Base-Base interactions energy: -532.228 where: short stacking energy: -222.315 Base-Backbone interact. energy: -0.961 local terms energy: -246.366082 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: -162.000 (S_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: 182 Temperature: 1.200000 Total energy: -916.172852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.172852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.772852 (E_RNA) where: Base-Base interactions energy: -528.327 where: short stacking energy: -208.062 Base-Backbone interact. energy: -1.046 local terms energy: -228.400059 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -877.948901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.948901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.148901 (E_RNA) where: Base-Base interactions energy: -501.179 where: short stacking energy: -199.393 Base-Backbone interact. energy: -1.106 local terms energy: -211.863405 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -823.376453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.376453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.176453 (E_RNA) where: Base-Base interactions energy: -470.728 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.769 local terms energy: -191.679427 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -809.898031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.898031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.298031 (E_RNA) where: Base-Base interactions energy: -447.759 where: short stacking energy: -165.108 Base-Backbone interact. energy: -1.154 local terms energy: -195.385276 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: -165.600 (S_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: 183 Temperature: 0.900000 Total energy: -1147.655665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.655665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.055665 (E_RNA) where: Base-Base interactions energy: -697.025 where: short stacking energy: -250.093 Base-Backbone interact. energy: -1.803 local terms energy: -283.227777 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: -165.600 (S_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: 183 Temperature: 0.950000 Total energy: -1117.418248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.418248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.818248 (E_RNA) where: Base-Base interactions energy: -655.628 where: short stacking energy: -252.908 Base-Backbone interact. energy: -0.530 local terms energy: -295.660810 where: bonds (distance) C4'-P energy: -60.855 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -80.031 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1039.653742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.653742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.853742 (E_RNA) where: Base-Base interactions energy: -588.346 where: short stacking energy: -246.863 Base-Backbone interact. energy: -2.019 local terms energy: -285.488304 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -69.147 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1063.532920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.532920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.732920 (E_RNA) where: Base-Base interactions energy: -629.127 where: short stacking energy: -255.478 Base-Backbone interact. energy: -2.178 local terms energy: -268.428140 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: -163.800 (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: 183 Temperature: 1.100000 Total energy: -1006.475553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.475553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.075553 (E_RNA) where: Base-Base interactions energy: -588.935 where: short stacking energy: -233.400 Base-Backbone interact. energy: -0.165 local terms energy: -258.975123 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: -158.400 (S_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: 183 Temperature: 1.150000 Total energy: -957.684351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.684351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.684351 (E_RNA) where: Base-Base interactions energy: -535.785 where: short stacking energy: -218.991 Base-Backbone interact. energy: 0.379 local terms energy: -260.278399 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -71.856 Dist. restrs. and SS energy: -162.000 (S_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: 183 Temperature: 1.200000 Total energy: -889.105525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.105525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.105525 (E_RNA) where: Base-Base interactions energy: -496.401 where: short stacking energy: -193.359 Base-Backbone interact. energy: -0.237 local terms energy: -230.467675 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: -162.000 (S_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: -876.485814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.485814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.285814 (E_RNA) where: Base-Base interactions energy: -480.817 where: short stacking energy: -199.868 Base-Backbone interact. energy: -1.519 local terms energy: -233.950032 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -824.928060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.928060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.328060 (E_RNA) where: Base-Base interactions energy: -469.240 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.269 local terms energy: -189.819011 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: -165.600 (S_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: 183 Temperature: 1.350000 Total energy: -810.108681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.108681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.108681 (E_RNA) where: Base-Base interactions energy: -446.473 where: short stacking energy: -180.829 Base-Backbone interact. energy: -0.382 local terms energy: -210.253591 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: -153.000 (S_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: 184 Temperature: 0.900000 Total energy: -1128.202043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.202043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.402043 (E_RNA) where: Base-Base interactions energy: -669.255 where: short stacking energy: -261.375 Base-Backbone interact. energy: -1.239 local terms energy: -293.908871 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -70.192 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: -163.800 (S_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: 184 Temperature: 0.950000 Total energy: -1140.334813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.334813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.734813 (E_RNA) where: Base-Base interactions energy: -687.060 where: short stacking energy: -244.656 Base-Backbone interact. energy: 2.807 local terms energy: -290.482131 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -61.510 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1079.199250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.199250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.399250 (E_RNA) where: Base-Base interactions energy: -640.293 where: short stacking energy: -258.567 Base-Backbone interact. energy: -1.176 local terms energy: -273.930867 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -69.649 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1029.238976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.238976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.638976 (E_RNA) where: Base-Base interactions energy: -584.752 where: short stacking energy: -231.869 Base-Backbone interact. energy: -0.799 local terms energy: -278.087854 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -70.554 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1023.948295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.948295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.948295 (E_RNA) where: Base-Base interactions energy: -572.476 where: short stacking energy: -246.340 Base-Backbone interact. energy: -1.456 local terms energy: -288.016043 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -74.801 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -980.074777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.074777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.074777 (E_RNA) where: Base-Base interactions energy: -563.048 where: short stacking energy: -215.274 Base-Backbone interact. energy: -0.984 local terms energy: -254.043031 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -896.830483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.830483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.230483 (E_RNA) where: Base-Base interactions energy: -507.380 where: short stacking energy: -208.604 Base-Backbone interact. energy: -0.927 local terms energy: -222.923774 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -884.517994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.517994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.917994 (E_RNA) where: Base-Base interactions energy: -488.915 where: short stacking energy: -197.992 Base-Backbone interact. energy: 5.436 local terms energy: -235.439310 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: -165.600 (S_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: 184 Temperature: 1.300000 Total energy: -840.733024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.733024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.933024 (E_RNA) where: Base-Base interactions energy: -458.688 where: short stacking energy: -183.660 Base-Backbone interact. energy: -1.033 local terms energy: -217.211612 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -821.229055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.229055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.229055 (E_RNA) where: Base-Base interactions energy: -460.012 where: short stacking energy: -187.124 Base-Backbone interact. energy: -0.497 local terms energy: -198.719707 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: -162.000 (S_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: 185 Temperature: 0.900000 Total energy: -1119.588284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.588284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.588284 (E_RNA) where: Base-Base interactions energy: -671.320 where: short stacking energy: -260.902 Base-Backbone interact. energy: -0.490 local terms energy: -285.777335 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1120.566139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.566139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.566139 (E_RNA) where: Base-Base interactions energy: -657.061 where: short stacking energy: -256.484 Base-Backbone interact. energy: 0.660 local terms energy: -302.165035 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -69.984 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1124.988148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.988148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.188148 (E_RNA) where: Base-Base interactions energy: -682.446 where: short stacking energy: -244.268 Base-Backbone interact. energy: -1.063 local terms energy: -277.679304 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -64.861 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1029.926396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.926396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.926396 (E_RNA) where: Base-Base interactions energy: -578.020 where: short stacking energy: -233.424 Base-Backbone interact. energy: -1.061 local terms energy: -288.844607 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1000.290637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.290637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.490637 (E_RNA) where: Base-Base interactions energy: -573.389 where: short stacking energy: -244.941 Base-Backbone interact. energy: 0.091 local terms energy: -263.192560 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -973.966794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.966794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.766794 (E_RNA) where: Base-Base interactions energy: -575.514 where: short stacking energy: -225.730 Base-Backbone interact. energy: -2.659 local terms energy: -235.593592 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -926.945839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.945839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.145839 (E_RNA) where: Base-Base interactions energy: -520.794 where: short stacking energy: -209.575 Base-Backbone interact. energy: -0.650 local terms energy: -241.702420 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -899.427532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.427532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.827532 (E_RNA) where: Base-Base interactions energy: -514.598 where: short stacking energy: -205.783 Base-Backbone interact. energy: -0.744 local terms energy: -227.485469 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: -156.600 (S_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: 185 Temperature: 1.300000 Total energy: -820.915971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.915971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.715971 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -166.209 Base-Backbone interact. energy: 0.806 local terms energy: -189.203830 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -826.596782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.596782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.796782 (E_RNA) where: Base-Base interactions energy: -456.069 where: short stacking energy: -182.741 Base-Backbone interact. energy: -0.262 local terms energy: -215.465812 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1133.937864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.937864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.337864 (E_RNA) where: Base-Base interactions energy: -670.399 where: short stacking energy: -263.808 Base-Backbone interact. energy: -2.258 local terms energy: -295.680309 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: -165.600 (S_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: 186 Temperature: 0.950000 Total energy: -1106.356252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.356252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.756252 (E_RNA) where: Base-Base interactions energy: -656.559 where: short stacking energy: -257.681 Base-Backbone interact. energy: 1.017 local terms energy: -285.214354 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -74.385 Dist. restrs. and SS energy: -165.600 (S_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: -1110.554525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.554525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.954525 (E_RNA) where: Base-Base interactions energy: -673.806 where: short stacking energy: -257.870 Base-Backbone interact. energy: 3.149 local terms energy: -274.296937 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -66.565 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1021.845228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.845228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.245228 (E_RNA) where: Base-Base interactions energy: -598.336 where: short stacking energy: -253.132 Base-Backbone interact. energy: -1.831 local terms energy: -256.078035 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1012.956658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.956658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.356658 (E_RNA) where: Base-Base interactions energy: -575.492 where: short stacking energy: -235.017 Base-Backbone interact. energy: -0.499 local terms energy: -271.365776 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: -165.600 (S_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: 186 Temperature: 1.150000 Total energy: -980.069062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.069062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.469062 (E_RNA) where: Base-Base interactions energy: -555.779 where: short stacking energy: -227.743 Base-Backbone interact. energy: -0.414 local terms energy: -258.275565 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -67.092 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -900.872884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.872884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.672884 (E_RNA) where: Base-Base interactions energy: -493.443 where: short stacking energy: -194.949 Base-Backbone interact. energy: -1.105 local terms energy: -246.125210 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -899.243155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.243155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.443155 (E_RNA) where: Base-Base interactions energy: -516.624 where: short stacking energy: -216.938 Base-Backbone interact. energy: -1.768 local terms energy: -217.051113 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -847.975760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.975760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.775760 (E_RNA) where: Base-Base interactions energy: -481.909 where: short stacking energy: -191.118 Base-Backbone interact. energy: -0.620 local terms energy: -205.246760 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -814.764431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.764431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.764431 (E_RNA) where: Base-Base interactions energy: -455.216 where: short stacking energy: -178.234 Base-Backbone interact. energy: -0.787 local terms energy: -205.762153 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1119.696655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.696655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.896655 (E_RNA) where: Base-Base interactions energy: -671.699 where: short stacking energy: -267.924 Base-Backbone interact. energy: -0.445 local terms energy: -283.752117 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: -163.800 (S_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: 187 Temperature: 0.950000 Total energy: -1106.851215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.851215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.251215 (E_RNA) where: Base-Base interactions energy: -651.664 where: short stacking energy: -262.933 Base-Backbone interact. energy: -0.759 local terms energy: -288.828902 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -62.104 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: -165.600 (S_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: -1089.825086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.825086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.025086 (E_RNA) where: Base-Base interactions energy: -647.938 where: short stacking energy: -250.243 Base-Backbone interact. energy: -1.195 local terms energy: -276.891931 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1018.515882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.515882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.715882 (E_RNA) where: Base-Base interactions energy: -605.081 where: short stacking energy: -234.115 Base-Backbone interact. energy: -1.202 local terms energy: -248.432415 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1020.881475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.881475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.481475 (E_RNA) where: Base-Base interactions energy: -582.936 where: short stacking energy: -241.902 Base-Backbone interact. energy: 2.555 local terms energy: -282.101101 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -73.727 Dist. restrs. and SS energy: -158.400 (S_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: 187 Temperature: 1.150000 Total energy: -990.298626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.298626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.298626 (E_RNA) where: Base-Base interactions energy: -576.973 where: short stacking energy: -229.927 Base-Backbone interact. energy: -0.069 local terms energy: -251.255895 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: -162.000 (S_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: 187 Temperature: 1.200000 Total energy: -902.340995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.340995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.340995 (E_RNA) where: Base-Base interactions energy: -527.127 where: short stacking energy: -214.592 Base-Backbone interact. energy: -0.649 local terms energy: -212.564555 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: -162.000 (S_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: -893.243712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.243712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.043712 (E_RNA) where: Base-Base interactions energy: -498.970 where: short stacking energy: -184.603 Base-Backbone interact. energy: 1.999 local terms energy: -236.073247 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -848.678521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.678521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.678521 (E_RNA) where: Base-Base interactions energy: -458.513 where: short stacking energy: -182.222 Base-Backbone interact. energy: -1.443 local terms energy: -226.723054 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -817.402268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.402268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.002268 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -170.704 Base-Backbone interact. energy: 0.499 local terms energy: -224.128414 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1125.534803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.534803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.734803 (E_RNA) where: Base-Base interactions energy: -673.219 where: short stacking energy: -266.170 Base-Backbone interact. energy: -1.592 local terms energy: -286.923855 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: -163.800 (S_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: 188 Temperature: 0.950000 Total energy: -1119.224934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.224934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.424934 (E_RNA) where: Base-Base interactions energy: -658.323 where: short stacking energy: -260.020 Base-Backbone interact. energy: 2.519 local terms energy: -299.621379 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -78.864 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1102.467523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.467523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.867523 (E_RNA) where: Base-Base interactions energy: -645.780 where: short stacking energy: -245.058 Base-Backbone interact. energy: 1.717 local terms energy: -292.803864 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1031.833980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.833980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.233980 (E_RNA) where: Base-Base interactions energy: -598.870 where: short stacking energy: -252.277 Base-Backbone interact. energy: -3.577 local terms energy: -263.786775 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -68.048 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -987.632255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.632255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.632255 (E_RNA) where: Base-Base interactions energy: -559.434 where: short stacking energy: -227.381 Base-Backbone interact. energy: -1.648 local terms energy: -264.549913 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -986.994037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.994037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.994037 (E_RNA) where: Base-Base interactions energy: -551.121 where: short stacking energy: -232.886 Base-Backbone interact. energy: -0.772 local terms energy: -273.100178 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: -162.000 (S_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: 188 Temperature: 1.200000 Total energy: -908.945652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.945652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.545652 (E_RNA) where: Base-Base interactions energy: -489.949 where: short stacking energy: -190.007 Base-Backbone interact. energy: -1.382 local terms energy: -259.214900 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -892.723675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.723675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.923675 (E_RNA) where: Base-Base interactions energy: -497.993 where: short stacking energy: -191.659 Base-Backbone interact. energy: -2.605 local terms energy: -228.325466 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -835.018019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.018019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.818019 (E_RNA) where: Base-Base interactions energy: -450.391 where: short stacking energy: -171.184 Base-Backbone interact. energy: 0.903 local terms energy: -225.329714 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -823.416650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.416650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.416650 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -165.487 Base-Backbone interact. energy: 0.338 local terms energy: -220.585973 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1138.605493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.605493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.805493 (E_RNA) where: Base-Base interactions energy: -681.638 where: short stacking energy: -268.388 Base-Backbone interact. energy: -1.926 local terms energy: -291.241447 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: -163.800 (S_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: 189 Temperature: 0.950000 Total energy: -1132.989520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.989520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.189520 (E_RNA) where: Base-Base interactions energy: -686.666 where: short stacking energy: -254.054 Base-Backbone interact. energy: -2.988 local terms energy: -279.535241 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -66.736 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1093.645063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.045063 (E_RNA) where: Base-Base interactions energy: -648.349 where: short stacking energy: -256.348 Base-Backbone interact. energy: 0.077 local terms energy: -279.773050 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1016.402206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.402206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.602206 (E_RNA) where: Base-Base interactions energy: -575.959 where: short stacking energy: -227.776 Base-Backbone interact. energy: 0.914 local terms energy: -277.556820 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -72.141 Dist. restrs. and SS energy: -163.800 (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: 189 Temperature: 1.100000 Total energy: -999.157795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.157795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.557795 (E_RNA) where: Base-Base interactions energy: -565.739 where: short stacking energy: -232.398 Base-Backbone interact. energy: 1.003 local terms energy: -268.821880 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: -165.600 (S_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: 189 Temperature: 1.150000 Total energy: -977.517678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.517678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.517678 (E_RNA) where: Base-Base interactions energy: -554.492 where: short stacking energy: -231.991 Base-Backbone interact. energy: -1.135 local terms energy: -259.890337 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -67.957 Dist. restrs. and SS energy: -162.000 (S_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: 189 Temperature: 1.200000 Total energy: -935.726429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.726429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.126429 (E_RNA) where: Base-Base interactions energy: -521.807 where: short stacking energy: -211.944 Base-Backbone interact. energy: 0.872 local terms energy: -258.191535 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -865.427112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.627112 (E_RNA) where: Base-Base interactions energy: -470.480 where: short stacking energy: -193.297 Base-Backbone interact. energy: -1.574 local terms energy: -229.572539 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -860.662508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.662508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.062508 (E_RNA) where: Base-Base interactions energy: -461.689 where: short stacking energy: -177.566 Base-Backbone interact. energy: 5.187 local terms energy: -247.560833 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: -156.600 (S_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: 189 Temperature: 1.350000 Total energy: -821.845079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.845079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.645079 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -178.244 Base-Backbone interact. energy: -0.435 local terms energy: -213.951751 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1126.524684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.524684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.924684 (E_RNA) where: Base-Base interactions energy: -677.829 where: short stacking energy: -266.330 Base-Backbone interact. energy: -1.878 local terms energy: -281.218046 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: -165.600 (S_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: 190 Temperature: 0.950000 Total energy: -1098.030338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.030338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.230338 (E_RNA) where: Base-Base interactions energy: -666.383 where: short stacking energy: -252.742 Base-Backbone interact. energy: 0.117 local terms energy: -267.963794 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1090.302424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.302424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.502424 (E_RNA) where: Base-Base interactions energy: -634.143 where: short stacking energy: -240.563 Base-Backbone interact. energy: -1.017 local terms energy: -291.342004 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -77.717 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1028.739381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.739381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.939381 (E_RNA) where: Base-Base interactions energy: -581.695 where: short stacking energy: -232.634 Base-Backbone interact. energy: -0.364 local terms energy: -291.880029 where: bonds (distance) C4'-P energy: -61.674 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -74.118 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1020.679471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.679471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.079471 (E_RNA) where: Base-Base interactions energy: -593.404 where: short stacking energy: -246.603 Base-Backbone interact. energy: -0.958 local terms energy: -260.717753 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -70.724 Dist. restrs. and SS energy: -165.600 (S_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: 190 Temperature: 1.150000 Total energy: -976.909228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.909228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.709228 (E_RNA) where: Base-Base interactions energy: -559.914 where: short stacking energy: -226.797 Base-Backbone interact. energy: 0.488 local terms energy: -257.282361 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -65.792 Dist. restrs. and SS energy: -160.200 (S_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: 190 Temperature: 1.200000 Total energy: -897.164316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.164316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.164316 (E_RNA) where: Base-Base interactions energy: -510.409 where: short stacking energy: -208.409 Base-Backbone interact. energy: -0.266 local terms energy: -224.488942 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -854.834759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.834759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.434759 (E_RNA) where: Base-Base interactions energy: -459.396 where: short stacking energy: -193.026 Base-Backbone interact. energy: -0.561 local terms energy: -236.478400 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -918.082235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.082235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.482235 (E_RNA) where: Base-Base interactions energy: -524.630 where: short stacking energy: -208.972 Base-Backbone interact. energy: -0.638 local terms energy: -236.213823 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: -156.600 (S_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: 190 Temperature: 1.350000 Total energy: -821.023964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.023964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.623964 (E_RNA) where: Base-Base interactions energy: -456.278 where: short stacking energy: -184.991 Base-Backbone interact. energy: -1.058 local terms energy: -205.287957 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1131.110611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.110611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.110611 (E_RNA) where: Base-Base interactions energy: -673.857 where: short stacking energy: -271.672 Base-Backbone interact. energy: -0.703 local terms energy: -294.550368 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -50.331 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1119.540530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.540530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.740530 (E_RNA) where: Base-Base interactions energy: -661.167 where: short stacking energy: -262.982 Base-Backbone interact. energy: -0.327 local terms energy: -294.247338 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1097.691841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.691841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.891841 (E_RNA) where: Base-Base interactions energy: -658.096 where: short stacking energy: -250.077 Base-Backbone interact. energy: 1.365 local terms energy: -277.160568 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1029.170487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.170487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.370487 (E_RNA) where: Base-Base interactions energy: -584.163 where: short stacking energy: -245.868 Base-Backbone interact. energy: -0.596 local terms energy: -280.611565 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1002.524100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.524100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.324100 (E_RNA) where: Base-Base interactions energy: -580.900 where: short stacking energy: -222.228 Base-Backbone interact. energy: 6.194 local terms energy: -267.617327 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -68.651 Dist. restrs. and SS energy: -160.200 (S_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: 191 Temperature: 1.150000 Total energy: -962.716120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.716120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.516120 (E_RNA) where: Base-Base interactions energy: -547.294 where: short stacking energy: -216.383 Base-Backbone interact. energy: -2.412 local terms energy: -252.810911 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: -160.200 (S_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: 191 Temperature: 1.200000 Total energy: -905.857180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.857180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.057180 (E_RNA) where: Base-Base interactions energy: -502.396 where: short stacking energy: -195.299 Base-Backbone interact. energy: 4.274 local terms energy: -243.934934 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -886.787450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.787450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.787450 (E_RNA) where: Base-Base interactions energy: -503.095 where: short stacking energy: -192.264 Base-Backbone interact. energy: 0.006 local terms energy: -221.698828 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -852.365875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.365875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.765875 (E_RNA) where: Base-Base interactions energy: -451.194 where: short stacking energy: -182.125 Base-Backbone interact. energy: -1.272 local terms energy: -243.299385 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -59.648 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: -156.600 (S_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: 191 Temperature: 1.350000 Total energy: -819.306955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.306955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.506955 (E_RNA) where: Base-Base interactions energy: -449.090 where: short stacking energy: -179.774 Base-Backbone interact. energy: 1.355 local terms energy: -207.772678 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1149.476912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.476912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.876912 (E_RNA) where: Base-Base interactions energy: -695.504 where: short stacking energy: -265.576 Base-Backbone interact. energy: -1.005 local terms energy: -287.368764 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: -165.600 (S_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: 192 Temperature: 0.950000 Total energy: -1116.333316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.333316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.733316 (E_RNA) where: Base-Base interactions energy: -653.446 where: short stacking energy: -259.269 Base-Backbone interact. energy: -1.052 local terms energy: -296.235935 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -80.838 Dist. restrs. and SS energy: -165.600 (S_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: 192 Temperature: 1.000000 Total energy: -1084.516170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.516170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.916170 (E_RNA) where: Base-Base interactions energy: -637.961 where: short stacking energy: -238.391 Base-Backbone interact. energy: 1.233 local terms energy: -282.188264 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1013.527116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.527116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.727116 (E_RNA) where: Base-Base interactions energy: -577.380 where: short stacking energy: -246.045 Base-Backbone interact. energy: -0.704 local terms energy: -271.643203 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -72.841 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -998.221370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.221370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.421370 (E_RNA) where: Base-Base interactions energy: -567.279 where: short stacking energy: -222.170 Base-Backbone interact. energy: -1.410 local terms energy: -265.731666 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -69.461 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -949.559268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.559268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.959268 (E_RNA) where: Base-Base interactions energy: -539.124 where: short stacking energy: -213.466 Base-Backbone interact. energy: -0.537 local terms energy: -244.299135 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -933.235625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.235625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.835625 (E_RNA) where: Base-Base interactions energy: -544.399 where: short stacking energy: -215.157 Base-Backbone interact. energy: 0.689 local terms energy: -231.125157 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -873.639519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.639519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.239519 (E_RNA) where: Base-Base interactions energy: -491.299 where: short stacking energy: -195.420 Base-Backbone interact. energy: -0.463 local terms energy: -223.477047 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -856.857712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.857712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.457712 (E_RNA) where: Base-Base interactions energy: -477.220 where: short stacking energy: -194.218 Base-Backbone interact. energy: 0.434 local terms energy: -221.671731 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -831.251424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.251424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.051424 (E_RNA) where: Base-Base interactions energy: -444.392 where: short stacking energy: -182.208 Base-Backbone interact. energy: -3.097 local terms energy: -223.562559 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1153.392528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.392528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.792528 (E_RNA) where: Base-Base interactions energy: -699.651 where: short stacking energy: -277.582 Base-Backbone interact. energy: 2.421 local terms energy: -290.562345 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -75.102 Dist. restrs. and SS energy: -165.600 (S_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: 193 Temperature: 0.950000 Total energy: -1104.554725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.554725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.754725 (E_RNA) where: Base-Base interactions energy: -654.317 where: short stacking energy: -239.071 Base-Backbone interact. energy: -1.586 local terms energy: -284.851724 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1097.832138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.832138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.232138 (E_RNA) where: Base-Base interactions energy: -641.273 where: short stacking energy: -262.289 Base-Backbone interact. energy: -1.991 local terms energy: -288.967909 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -82.482 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1043.181417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.181417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.981417 (E_RNA) where: Base-Base interactions energy: -603.247 where: short stacking energy: -245.470 Base-Backbone interact. energy: -1.675 local terms energy: -278.059589 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -66.034 Dist. restrs. and SS energy: -160.200 (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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -991.983457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.983457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.783457 (E_RNA) where: Base-Base interactions energy: -558.412 where: short stacking energy: -239.458 Base-Backbone interact. energy: -1.254 local terms energy: -272.116754 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -72.221 Dist. restrs. and SS energy: -160.200 (S_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: 193 Temperature: 1.150000 Total energy: -963.060536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.060536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.060536 (E_RNA) where: Base-Base interactions energy: -557.209 where: short stacking energy: -218.800 Base-Backbone interact. energy: -1.408 local terms energy: -242.443631 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: -162.000 (S_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: 193 Temperature: 1.200000 Total energy: -906.343489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.343489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.543489 (E_RNA) where: Base-Base interactions energy: -504.793 where: short stacking energy: -195.045 Base-Backbone interact. energy: -0.385 local terms energy: -237.365189 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -895.720787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.720787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.120787 (E_RNA) where: Base-Base interactions energy: -511.952 where: short stacking energy: -196.866 Base-Backbone interact. energy: -0.532 local terms energy: -217.637172 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -841.628900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.628900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.228900 (E_RNA) where: Base-Base interactions energy: -449.784 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.000 local terms energy: -233.443926 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -840.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.568374 (E_RNA) where: Base-Base interactions energy: -459.124 where: short stacking energy: -186.593 Base-Backbone interact. energy: -0.690 local terms energy: -216.753550 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1139.524636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.524636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.924636 (E_RNA) where: Base-Base interactions energy: -690.125 where: short stacking energy: -255.989 Base-Backbone interact. energy: 2.929 local terms energy: -286.728113 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -63.713 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1110.214291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.214291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.414291 (E_RNA) where: Base-Base interactions energy: -664.559 where: short stacking energy: -257.233 Base-Backbone interact. energy: -1.783 local terms energy: -280.072603 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -74.255 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1109.685483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.685483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.885483 (E_RNA) where: Base-Base interactions energy: -665.741 where: short stacking energy: -267.929 Base-Backbone interact. energy: 3.711 local terms energy: -283.855316 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -74.246 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1030.629653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.629653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.629653 (E_RNA) where: Base-Base interactions energy: -595.363 where: short stacking energy: -237.948 Base-Backbone interact. energy: -0.691 local terms energy: -272.575420 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -71.375 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -983.837901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.837901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.437901 (E_RNA) where: Base-Base interactions energy: -551.585 where: short stacking energy: -233.616 Base-Backbone interact. energy: -1.234 local terms energy: -272.618596 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: -158.400 (S_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: 194 Temperature: 1.150000 Total energy: -930.598778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.598778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.998778 (E_RNA) where: Base-Base interactions energy: -516.570 where: short stacking energy: -218.045 Base-Backbone interact. energy: -0.041 local terms energy: -257.387996 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -896.569646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.569646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.969646 (E_RNA) where: Base-Base interactions energy: -496.731 where: short stacking energy: -182.261 Base-Backbone interact. energy: -0.878 local terms energy: -233.361201 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -896.698408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.698408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.698408 (E_RNA) where: Base-Base interactions energy: -505.136 where: short stacking energy: -209.216 Base-Backbone interact. energy: -0.333 local terms energy: -229.229611 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: -162.000 (S_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: 194 Temperature: 1.300000 Total energy: -846.988686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.988686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.588686 (E_RNA) where: Base-Base interactions energy: -468.643 where: short stacking energy: -193.562 Base-Backbone interact. energy: -0.656 local terms energy: -219.289429 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -814.173171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.173171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.773171 (E_RNA) where: Base-Base interactions energy: -446.422 where: short stacking energy: -183.717 Base-Backbone interact. energy: -0.205 local terms energy: -209.146089 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: -158.400 (S_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: 195 Temperature: 0.900000 Total energy: -1155.060546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.060546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.060546 (E_RNA) where: Base-Base interactions energy: -699.938 where: short stacking energy: -270.717 Base-Backbone interact. energy: -1.007 local terms energy: -292.115768 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -66.930 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -70.137 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1118.144286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.144286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.544286 (E_RNA) where: Base-Base interactions energy: -661.788 where: short stacking energy: -259.545 Base-Backbone interact. energy: -0.292 local terms energy: -290.464076 where: bonds (distance) C4'-P energy: -60.573 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1123.612299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.612299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.612299 (E_RNA) where: Base-Base interactions energy: -677.525 where: short stacking energy: -263.408 Base-Backbone interact. energy: 1.067 local terms energy: -285.153920 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -71.737 Dist. restrs. and SS energy: -162.000 (S_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: 195 Temperature: 1.050000 Total energy: -1046.312355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.312355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.512355 (E_RNA) where: Base-Base interactions energy: -608.161 where: short stacking energy: -247.684 Base-Backbone interact. energy: -0.888 local terms energy: -273.463287 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -993.237754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.237754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.237754 (E_RNA) where: Base-Base interactions energy: -551.622 where: short stacking energy: -222.264 Base-Backbone interact. energy: 1.298 local terms energy: -280.914393 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -976.256749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.256749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.456749 (E_RNA) where: Base-Base interactions energy: -572.709 where: short stacking energy: -216.540 Base-Backbone interact. energy: -0.563 local terms energy: -239.183971 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: -163.800 (S_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: 195 Temperature: 1.200000 Total energy: -904.394850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.394850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.394850 (E_RNA) where: Base-Base interactions energy: -519.558 where: short stacking energy: -199.551 Base-Backbone interact. energy: -1.692 local terms energy: -221.144444 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: -162.000 (S_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: 195 Temperature: 1.250000 Total energy: -892.208836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.208836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.808836 (E_RNA) where: Base-Base interactions energy: -524.366 where: short stacking energy: -219.841 Base-Backbone interact. energy: -0.205 local terms energy: -209.237507 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -860.480456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.480456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.680456 (E_RNA) where: Base-Base interactions energy: -478.451 where: short stacking energy: -195.545 Base-Backbone interact. energy: -2.314 local terms energy: -215.916373 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -818.673492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.673492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.073492 (E_RNA) where: Base-Base interactions energy: -450.211 where: short stacking energy: -197.026 Base-Backbone interact. energy: -1.066 local terms energy: -210.796747 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: -156.600 (S_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: 196 Temperature: 0.900000 Total energy: -1161.119403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.119403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.519403 (E_RNA) where: Base-Base interactions energy: -712.368 where: short stacking energy: -260.578 Base-Backbone interact. energy: -1.173 local terms energy: -281.977806 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: -165.600 (S_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: 196 Temperature: 0.950000 Total energy: -1113.140495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.140495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.940495 (E_RNA) where: Base-Base interactions energy: -643.729 where: short stacking energy: -260.010 Base-Backbone interact. energy: -1.669 local terms energy: -307.542436 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1103.676623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.676623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.076623 (E_RNA) where: Base-Base interactions energy: -667.225 where: short stacking energy: -259.655 Base-Backbone interact. energy: -0.981 local terms energy: -269.870346 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1027.866582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.866582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.066582 (E_RNA) where: Base-Base interactions energy: -583.116 where: short stacking energy: -252.832 Base-Backbone interact. energy: -1.224 local terms energy: -279.726619 where: bonds (distance) C4'-P energy: -59.116 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: -163.800 (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: 196 Temperature: 1.100000 Total energy: -994.095496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.095496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.495496 (E_RNA) where: Base-Base interactions energy: -574.381 where: short stacking energy: -238.376 Base-Backbone interact. energy: -0.853 local terms energy: -253.261538 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: -165.600 (S_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: 196 Temperature: 1.150000 Total energy: -939.338218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.338218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.738218 (E_RNA) where: Base-Base interactions energy: -532.444 where: short stacking energy: -195.558 Base-Backbone interact. energy: -0.402 local terms energy: -240.892342 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -890.838184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.038184 (E_RNA) where: Base-Base interactions energy: -491.167 where: short stacking energy: -187.269 Base-Backbone interact. energy: -1.001 local terms energy: -234.869607 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -909.037980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.037980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.637980 (E_RNA) where: Base-Base interactions energy: -506.556 where: short stacking energy: -208.474 Base-Backbone interact. energy: 1.794 local terms energy: -245.875889 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -830.239282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.239282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.039282 (E_RNA) where: Base-Base interactions energy: -460.798 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.924 local terms energy: -208.316612 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -828.690219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.690219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.090219 (E_RNA) where: Base-Base interactions energy: -474.935 where: short stacking energy: -176.812 Base-Backbone interact. energy: 1.928 local terms energy: -190.082629 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: -165.600 (S_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: 197 Temperature: 0.900000 Total energy: -1145.869838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.869838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.269838 (E_RNA) where: Base-Base interactions energy: -690.111 where: short stacking energy: -252.555 Base-Backbone interact. energy: -0.022 local terms energy: -290.137486 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1134.863005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.863005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.863005 (E_RNA) where: Base-Base interactions energy: -683.146 where: short stacking energy: -261.779 Base-Backbone interact. energy: -1.003 local terms energy: -288.713855 where: bonds (distance) C4'-P energy: -65.127 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1094.816314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.816314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.016314 (E_RNA) where: Base-Base interactions energy: -639.966 where: short stacking energy: -255.412 Base-Backbone interact. energy: -0.328 local terms energy: -290.722205 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -81.412 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1024.858758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.858758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.258758 (E_RNA) where: Base-Base interactions energy: -587.988 where: short stacking energy: -243.231 Base-Backbone interact. energy: 1.982 local terms energy: -273.252453 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -75.570 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -997.044257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.044257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.244257 (E_RNA) where: Base-Base interactions energy: -572.159 where: short stacking energy: -216.377 Base-Backbone interact. energy: -0.893 local terms energy: -260.191573 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -948.802468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.802468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.002468 (E_RNA) where: Base-Base interactions energy: -536.078 where: short stacking energy: -220.273 Base-Backbone interact. energy: 1.508 local terms energy: -250.432666 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -62.607 Dist. restrs. and SS energy: -163.800 (S_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: 197 Temperature: 1.200000 Total energy: -896.772290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.772290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.772290 (E_RNA) where: Base-Base interactions energy: -498.979 where: short stacking energy: -200.012 Base-Backbone interact. energy: -1.096 local terms energy: -234.697131 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -880.567491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.567491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.567491 (E_RNA) where: Base-Base interactions energy: -494.527 where: short stacking energy: -197.277 Base-Backbone interact. energy: -0.454 local terms energy: -223.585613 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -853.298968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.298968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.698968 (E_RNA) where: Base-Base interactions energy: -484.026 where: short stacking energy: -183.553 Base-Backbone interact. energy: -0.923 local terms energy: -202.750005 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -165.600 (S_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: 197 Temperature: 1.350000 Total energy: -817.133473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.133473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.733473 (E_RNA) where: Base-Base interactions energy: -448.968 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.631 local terms energy: -209.134746 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: -158.400 (S_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: 198 Temperature: 0.900000 Total energy: -1155.146130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.146130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.346130 (E_RNA) where: Base-Base interactions energy: -704.125 where: short stacking energy: -261.726 Base-Backbone interact. energy: -2.438 local terms energy: -284.782744 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -59.515 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1136.800577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.800577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.000577 (E_RNA) where: Base-Base interactions energy: -696.857 where: short stacking energy: -266.394 Base-Backbone interact. energy: -1.225 local terms energy: -274.918790 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -75.207 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1099.413513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.413513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.813513 (E_RNA) where: Base-Base interactions energy: -644.127 where: short stacking energy: -264.310 Base-Backbone interact. energy: -0.805 local terms energy: -288.881325 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -999.410544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.410544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.810544 (E_RNA) where: Base-Base interactions energy: -569.339 where: short stacking energy: -243.374 Base-Backbone interact. energy: 0.639 local terms energy: -265.110859 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -76.665 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -977.040479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.040479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.240479 (E_RNA) where: Base-Base interactions energy: -546.178 where: short stacking energy: -215.916 Base-Backbone interact. energy: 2.116 local terms energy: -269.178825 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -960.332892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.332892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.132892 (E_RNA) where: Base-Base interactions energy: -574.376 where: short stacking energy: -222.709 Base-Backbone interact. energy: -1.673 local terms energy: -224.084141 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: -160.200 (S_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: 198 Temperature: 1.200000 Total energy: -899.154382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.154382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.954382 (E_RNA) where: Base-Base interactions energy: -497.715 where: short stacking energy: -195.704 Base-Backbone interact. energy: 1.787 local terms energy: -243.026207 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -885.153075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.153075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.953075 (E_RNA) where: Base-Base interactions energy: -499.270 where: short stacking energy: -187.509 Base-Backbone interact. energy: -0.380 local terms energy: -225.302984 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -848.784112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.784112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.584112 (E_RNA) where: Base-Base interactions energy: -455.257 where: short stacking energy: -196.973 Base-Backbone interact. energy: -0.352 local terms energy: -232.974442 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -808.119389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.119389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.719389 (E_RNA) where: Base-Base interactions energy: -452.699 where: short stacking energy: -187.640 Base-Backbone interact. energy: 1.493 local terms energy: -198.513551 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: -158.400 (S_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: 199 Temperature: 0.900000 Total energy: -1147.835984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.835984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.835984 (E_RNA) where: Base-Base interactions energy: -698.156 where: short stacking energy: -255.250 Base-Backbone interact. energy: -1.092 local terms energy: -286.588099 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -64.527 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -68.045 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1160.649696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.649696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.049696 (E_RNA) where: Base-Base interactions energy: -710.247 where: short stacking energy: -274.189 Base-Backbone interact. energy: -2.092 local terms energy: -282.710488 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: -165.600 (S_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: 199 Temperature: 1.000000 Total energy: -1087.888307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.888307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.088307 (E_RNA) where: Base-Base interactions energy: -638.081 where: short stacking energy: -261.785 Base-Backbone interact. energy: 3.049 local terms energy: -289.055763 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1024.756458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.756458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.956458 (E_RNA) where: Base-Base interactions energy: -575.027 where: short stacking energy: -242.791 Base-Backbone interact. energy: -2.700 local terms energy: -283.228588 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -973.761985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.761985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.561985 (E_RNA) where: Base-Base interactions energy: -562.731 where: short stacking energy: -230.084 Base-Backbone interact. energy: -0.546 local terms energy: -250.284515 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: -160.200 (S_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: 199 Temperature: 1.150000 Total energy: -964.050519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.050519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.050519 (E_RNA) where: Base-Base interactions energy: -538.410 where: short stacking energy: -217.006 Base-Backbone interact. energy: -1.045 local terms energy: -262.596112 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: -162.000 (S_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: 199 Temperature: 1.200000 Total energy: -877.129545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.129545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.129545 (E_RNA) where: Base-Base interactions energy: -498.519 where: short stacking energy: -204.106 Base-Backbone interact. energy: -1.229 local terms energy: -215.380859 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: -162.000 (S_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: -879.507832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.507832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.307832 (E_RNA) where: Base-Base interactions energy: -497.950 where: short stacking energy: -200.446 Base-Backbone interact. energy: -1.921 local terms energy: -228.437552 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -839.331346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.331346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.531346 (E_RNA) where: Base-Base interactions energy: -455.404 where: short stacking energy: -174.117 Base-Backbone interact. energy: 2.777 local terms energy: -222.903959 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: -163.800 (S_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: 199 Temperature: 1.350000 Total energy: -829.103193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.103193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.103193 (E_RNA) where: Base-Base interactions energy: -454.109 where: short stacking energy: -189.743 Base-Backbone interact. energy: -1.033 local terms energy: -220.961154 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1145.332592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.332592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.732592 (E_RNA) where: Base-Base interactions energy: -696.741 where: short stacking energy: -266.061 Base-Backbone interact. energy: 2.260 local terms energy: -285.252088 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -69.627 Dist. restrs. and SS energy: -165.600 (S_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: 200 Temperature: 0.950000 Total energy: -1123.345474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.345474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.545474 (E_RNA) where: Base-Base interactions energy: -671.260 where: short stacking energy: -256.122 Base-Backbone interact. energy: -0.759 local terms energy: -287.526321 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1095.439299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.439299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.039299 (E_RNA) where: Base-Base interactions energy: -639.596 where: short stacking energy: -262.664 Base-Backbone interact. energy: -2.224 local terms energy: -295.219260 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -66.916 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -76.883 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1026.929409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.929409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.129409 (E_RNA) where: Base-Base interactions energy: -580.734 where: short stacking energy: -236.541 Base-Backbone interact. energy: 0.732 local terms energy: -283.126932 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1023.586505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.586505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.186505 (E_RNA) where: Base-Base interactions energy: -598.909 where: short stacking energy: -250.752 Base-Backbone interact. energy: -1.007 local terms energy: -265.270479 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -74.448 Dist. restrs. and SS energy: -158.400 (S_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: 200 Temperature: 1.150000 Total energy: -969.636275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.636275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.836275 (E_RNA) where: Base-Base interactions energy: -560.167 where: short stacking energy: -219.763 Base-Backbone interact. energy: 1.409 local terms energy: -247.078025 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: -163.800 (S_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: 200 Temperature: 1.200000 Total energy: -899.825851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.825851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.025851 (E_RNA) where: Base-Base interactions energy: -509.863 where: short stacking energy: -208.101 Base-Backbone interact. energy: 6.477 local terms energy: -232.639868 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -889.566524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.566524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.566524 (E_RNA) where: Base-Base interactions energy: -483.734 where: short stacking energy: -200.576 Base-Backbone interact. energy: -1.025 local terms energy: -242.807972 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: -162.000 (S_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: 200 Temperature: 1.300000 Total energy: -841.391533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.391533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.991533 (E_RNA) where: Base-Base interactions energy: -469.642 where: short stacking energy: -185.886 Base-Backbone interact. energy: 1.655 local terms energy: -215.004847 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -828.134331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.134331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.134331 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -188.766 Base-Backbone interact. energy: -1.670 local terms energy: -214.900411 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1155.124140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.124140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.524140 (E_RNA) where: Base-Base interactions energy: -696.038 where: short stacking energy: -268.475 Base-Backbone interact. energy: 1.326 local terms energy: -294.812358 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -64.817 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: -165.600 (S_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: 201 Temperature: 0.950000 Total energy: -1134.183438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.183438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.583438 (E_RNA) where: Base-Base interactions energy: -694.273 where: short stacking energy: -257.721 Base-Backbone interact. energy: -1.503 local terms energy: -272.807856 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: -165.600 (S_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: 201 Temperature: 1.000000 Total energy: -1094.036351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.036351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.236351 (E_RNA) where: Base-Base interactions energy: -648.786 where: short stacking energy: -264.143 Base-Backbone interact. energy: -1.043 local terms energy: -280.407283 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -999.128299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.128299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.128299 (E_RNA) where: Base-Base interactions energy: -585.799 where: short stacking energy: -230.210 Base-Backbone interact. energy: 0.233 local terms energy: -251.563246 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: -162.000 (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: 201 Temperature: 1.100000 Total energy: -995.392277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.392277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.792277 (E_RNA) where: Base-Base interactions energy: -576.087 where: short stacking energy: -222.575 Base-Backbone interact. energy: -1.295 local terms energy: -252.410818 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -69.814 Dist. restrs. and SS energy: -165.600 (S_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: 201 Temperature: 1.150000 Total energy: -936.559373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.559373 (E_RNA) where: Base-Base interactions energy: -533.612 where: short stacking energy: -219.691 Base-Backbone interact. energy: -0.835 local terms energy: -240.111932 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: -162.000 (S_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: 201 Temperature: 1.200000 Total energy: -944.650444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.650444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.050444 (E_RNA) where: Base-Base interactions energy: -522.468 where: short stacking energy: -214.940 Base-Backbone interact. energy: -1.343 local terms energy: -264.239678 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -57.728 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -859.513983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.513983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.713983 (E_RNA) where: Base-Base interactions energy: -470.705 where: short stacking energy: -179.836 Base-Backbone interact. energy: 2.067 local terms energy: -227.075973 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -848.017749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.017749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.017749 (E_RNA) where: Base-Base interactions energy: -465.742 where: short stacking energy: -199.974 Base-Backbone interact. energy: -0.592 local terms energy: -219.683700 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -848.451634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.451634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.051634 (E_RNA) where: Base-Base interactions energy: -471.449 where: short stacking energy: -189.607 Base-Backbone interact. energy: 1.009 local terms energy: -219.611517 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1141.384707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.384707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.784707 (E_RNA) where: Base-Base interactions energy: -691.292 where: short stacking energy: -276.637 Base-Backbone interact. energy: -0.464 local terms energy: -284.027850 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -74.074 Dist. restrs. and SS energy: -165.600 (S_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: 202 Temperature: 0.950000 Total energy: -1137.819253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.819253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.019253 (E_RNA) where: Base-Base interactions energy: -690.677 where: short stacking energy: -261.331 Base-Backbone interact. energy: -0.865 local terms energy: -282.477810 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1101.670795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.670795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.670795 (E_RNA) where: Base-Base interactions energy: -660.666 where: short stacking energy: -268.153 Base-Backbone interact. energy: -2.019 local terms energy: -276.986137 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -47.394 tors. eta vs tors. theta energy: -75.850 Dist. restrs. and SS energy: -162.000 (S_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: 202 Temperature: 1.050000 Total energy: -1000.709910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.709910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.309910 (E_RNA) where: Base-Base interactions energy: -576.432 where: short stacking energy: -243.373 Base-Backbone interact. energy: -0.907 local terms energy: -264.971619 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -63.164 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -76.019 Dist. restrs. and SS energy: -158.400 (S_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: 202 Temperature: 1.100000 Total energy: -1001.738533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.738533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.938533 (E_RNA) where: Base-Base interactions energy: -588.275 where: short stacking energy: -238.511 Base-Backbone interact. energy: -1.415 local terms energy: -248.248257 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -947.889026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.889026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.889026 (E_RNA) where: Base-Base interactions energy: -537.692 where: short stacking energy: -213.198 Base-Backbone interact. energy: -0.764 local terms energy: -247.432697 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -53.285 Dist. restrs. and SS energy: -162.000 (S_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: 202 Temperature: 1.200000 Total energy: -920.414323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.414323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.414323 (E_RNA) where: Base-Base interactions energy: -530.147 where: short stacking energy: -211.559 Base-Backbone interact. energy: -0.957 local terms energy: -236.310799 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: -153.000 (S_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: 202 Temperature: 1.250000 Total energy: -856.997469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.997469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.597469 (E_RNA) where: Base-Base interactions energy: -456.459 where: short stacking energy: -178.284 Base-Backbone interact. energy: -0.487 local terms energy: -241.651118 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -842.413325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.413325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.413325 (E_RNA) where: Base-Base interactions energy: -458.663 where: short stacking energy: -183.735 Base-Backbone interact. energy: 0.409 local terms energy: -222.159371 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -815.880500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.880500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.280500 (E_RNA) where: Base-Base interactions energy: -455.926 where: short stacking energy: -180.336 Base-Backbone interact. energy: -0.163 local terms energy: -203.191048 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1141.580698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.580698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.980698 (E_RNA) where: Base-Base interactions energy: -681.615 where: short stacking energy: -270.751 Base-Backbone interact. energy: -1.864 local terms energy: -292.501977 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: -165.600 (S_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: 203 Temperature: 0.950000 Total energy: -1130.701524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.701524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.901524 (E_RNA) where: Base-Base interactions energy: -713.273 where: short stacking energy: -273.026 Base-Backbone interact. energy: 0.030 local terms energy: -253.658624 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1125.275109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.275109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.475109 (E_RNA) where: Base-Base interactions energy: -673.690 where: short stacking energy: -261.717 Base-Backbone interact. energy: 2.255 local terms energy: -290.039981 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -77.034 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1013.430217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.430217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.630217 (E_RNA) where: Base-Base interactions energy: -575.033 where: short stacking energy: -235.860 Base-Backbone interact. energy: -1.456 local terms energy: -273.140495 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -995.789922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.789922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.189922 (E_RNA) where: Base-Base interactions energy: -547.907 where: short stacking energy: -227.861 Base-Backbone interact. energy: -1.933 local terms energy: -280.350013 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: -165.600 (S_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: 203 Temperature: 1.150000 Total energy: -947.749501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.749501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.349501 (E_RNA) where: Base-Base interactions energy: -550.875 where: short stacking energy: -212.188 Base-Backbone interact. energy: -1.419 local terms energy: -237.055559 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -904.442564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.442564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.042564 (E_RNA) where: Base-Base interactions energy: -508.507 where: short stacking energy: -206.962 Base-Backbone interact. energy: -2.085 local terms energy: -235.450548 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -852.049396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.049396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.449396 (E_RNA) where: Base-Base interactions energy: -470.788 where: short stacking energy: -179.669 Base-Backbone interact. energy: -1.039 local terms energy: -214.623083 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -837.586660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.586660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.386660 (E_RNA) where: Base-Base interactions energy: -481.165 where: short stacking energy: -186.173 Base-Backbone interact. energy: -3.002 local terms energy: -193.219896 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -824.975607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.975607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.375607 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -170.896 Base-Backbone interact. energy: -1.079 local terms energy: -225.806085 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: -156.600 (S_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: 204 Temperature: 0.900000 Total energy: -1145.972807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.972807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.372807 (E_RNA) where: Base-Base interactions energy: -688.421 where: short stacking energy: -270.358 Base-Backbone interact. energy: 5.350 local terms energy: -297.302447 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -76.251 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1143.367867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.367867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.767867 (E_RNA) where: Base-Base interactions energy: -708.675 where: short stacking energy: -273.277 Base-Backbone interact. energy: -1.616 local terms energy: -267.477369 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -73.753 Dist. restrs. and SS energy: -165.600 (S_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: 204 Temperature: 1.000000 Total energy: -1089.864153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.864153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.264153 (E_RNA) where: Base-Base interactions energy: -671.020 where: short stacking energy: -253.403 Base-Backbone interact. energy: 1.124 local terms energy: -263.368189 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1016.861859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.861859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.061859 (E_RNA) where: Base-Base interactions energy: -570.868 where: short stacking energy: -240.835 Base-Backbone interact. energy: -0.979 local terms energy: -281.214776 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -73.356 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -988.819114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.819114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.019114 (E_RNA) where: Base-Base interactions energy: -556.441 where: short stacking energy: -226.909 Base-Backbone interact. energy: -0.120 local terms energy: -268.457726 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -944.584105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.584105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.784105 (E_RNA) where: Base-Base interactions energy: -546.666 where: short stacking energy: -222.074 Base-Backbone interact. energy: -1.102 local terms energy: -242.015770 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: -154.800 (S_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: 204 Temperature: 1.200000 Total energy: -897.033764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.033764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.233764 (E_RNA) where: Base-Base interactions energy: -514.684 where: short stacking energy: -192.537 Base-Backbone interact. energy: -0.146 local terms energy: -218.403290 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -882.625909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.625909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.825909 (E_RNA) where: Base-Base interactions energy: -476.873 where: short stacking energy: -188.717 Base-Backbone interact. energy: -1.007 local terms energy: -240.945877 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -837.349923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.349923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.749923 (E_RNA) where: Base-Base interactions energy: -463.232 where: short stacking energy: -180.422 Base-Backbone interact. energy: -1.620 local terms energy: -215.897433 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -807.296120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.296120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.296120 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -167.775 Base-Backbone interact. energy: 2.743 local terms energy: -216.941259 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: -162.000 (S_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: 205 Temperature: 0.900000 Total energy: -1143.093998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.093998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.493998 (E_RNA) where: Base-Base interactions energy: -690.637 where: short stacking energy: -245.697 Base-Backbone interact. energy: -1.045 local terms energy: -285.811653 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1127.066690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.066690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.466690 (E_RNA) where: Base-Base interactions energy: -683.929 where: short stacking energy: -258.723 Base-Backbone interact. energy: 0.986 local terms energy: -278.523813 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: -165.600 (S_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: 205 Temperature: 1.000000 Total energy: -1089.844098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.844098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.044098 (E_RNA) where: Base-Base interactions energy: -653.775 where: short stacking energy: -258.669 Base-Backbone interact. energy: 0.221 local terms energy: -272.489611 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1028.700234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.700234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.900234 (E_RNA) where: Base-Base interactions energy: -597.282 where: short stacking energy: -246.800 Base-Backbone interact. energy: -1.115 local terms energy: -266.503300 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1026.880631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.880631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.880631 (E_RNA) where: Base-Base interactions energy: -583.710 where: short stacking energy: -248.884 Base-Backbone interact. energy: 0.430 local terms energy: -281.600595 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -938.712276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.712276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.312276 (E_RNA) where: Base-Base interactions energy: -544.998 where: short stacking energy: -210.947 Base-Backbone interact. energy: -0.014 local terms energy: -235.300215 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -916.395051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.395051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.595051 (E_RNA) where: Base-Base interactions energy: -509.093 where: short stacking energy: -210.564 Base-Backbone interact. energy: 0.133 local terms energy: -243.634993 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -865.778532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.778532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.578532 (E_RNA) where: Base-Base interactions energy: -481.693 where: short stacking energy: -187.280 Base-Backbone interact. energy: -0.473 local terms energy: -223.412625 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: -160.200 (S_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: 205 Temperature: 1.300000 Total energy: -842.914494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.914494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.714494 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -187.830 Base-Backbone interact. energy: -0.371 local terms energy: -218.044916 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -810.624629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.624629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.224629 (E_RNA) where: Base-Base interactions energy: -436.791 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.729 local terms energy: -214.704930 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: -158.400 (S_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: 206 Temperature: 0.900000 Total energy: -1150.455616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.455616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.855616 (E_RNA) where: Base-Base interactions energy: -702.397 where: short stacking energy: -250.523 Base-Backbone interact. energy: 2.245 local terms energy: -284.703415 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -66.055 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1142.298969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.298969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.698969 (E_RNA) where: Base-Base interactions energy: -688.301 where: short stacking energy: -263.541 Base-Backbone interact. energy: -0.967 local terms energy: -287.430897 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: -165.600 (S_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: 206 Temperature: 1.000000 Total energy: -1085.342396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.342396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.342396 (E_RNA) where: Base-Base interactions energy: -639.754 where: short stacking energy: -264.623 Base-Backbone interact. energy: 1.460 local terms energy: -285.047879 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -46.718 tors. eta vs tors. theta energy: -69.627 Dist. restrs. and SS energy: -162.000 (S_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: 206 Temperature: 1.050000 Total energy: -1014.746721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.746721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.946721 (E_RNA) where: Base-Base interactions energy: -577.311 where: short stacking energy: -235.934 Base-Backbone interact. energy: 0.082 local terms energy: -273.717101 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -72.107 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -981.398997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.398997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.998997 (E_RNA) where: Base-Base interactions energy: -555.656 where: short stacking energy: -237.450 Base-Backbone interact. energy: -0.165 local terms energy: -267.178142 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: -158.400 (S_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: 206 Temperature: 1.150000 Total energy: -931.685018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.685018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.885018 (E_RNA) where: Base-Base interactions energy: -527.289 where: short stacking energy: -216.279 Base-Backbone interact. energy: 0.615 local terms energy: -250.210796 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -58.605 Dist. restrs. and SS energy: -154.800 (S_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: 206 Temperature: 1.200000 Total energy: -913.447988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.447988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.447988 (E_RNA) where: Base-Base interactions energy: -507.262 where: short stacking energy: -210.885 Base-Backbone interact. energy: -0.221 local terms energy: -243.965008 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -858.984617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.984617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.384617 (E_RNA) where: Base-Base interactions energy: -488.032 where: short stacking energy: -198.518 Base-Backbone interact. energy: -1.410 local terms energy: -221.942412 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: -147.600 (S_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: 206 Temperature: 1.300000 Total energy: -851.678167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.678167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.078167 (E_RNA) where: Base-Base interactions energy: -502.310 where: short stacking energy: -197.171 Base-Backbone interact. energy: -0.843 local terms energy: -191.924950 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -805.547542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.547542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.747542 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -177.646 Base-Backbone interact. energy: -0.696 local terms energy: -214.300353 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1141.886997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.886997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.286997 (E_RNA) where: Base-Base interactions energy: -682.211 where: short stacking energy: -251.373 Base-Backbone interact. energy: 1.382 local terms energy: -295.457810 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1132.503221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.503221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.503221 (E_RNA) where: Base-Base interactions energy: -681.870 where: short stacking energy: -252.566 Base-Backbone interact. energy: 1.124 local terms energy: -289.756946 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1113.196691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.196691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.396691 (E_RNA) where: Base-Base interactions energy: -659.651 where: short stacking energy: -268.665 Base-Backbone interact. energy: -0.642 local terms energy: -289.104026 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1010.640097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.640097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.840097 (E_RNA) where: Base-Base interactions energy: -567.029 where: short stacking energy: -250.163 Base-Backbone interact. energy: -0.502 local terms energy: -279.308618 where: bonds (distance) C4'-P energy: -60.735 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -76.895 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -995.604759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.604759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.604759 (E_RNA) where: Base-Base interactions energy: -563.258 where: short stacking energy: -230.941 Base-Backbone interact. energy: -1.972 local terms energy: -268.374831 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -955.006796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.006796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.806796 (E_RNA) where: Base-Base interactions energy: -538.231 where: short stacking energy: -218.551 Base-Backbone interact. energy: -0.558 local terms energy: -256.017489 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: -160.200 (S_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: 207 Temperature: 1.200000 Total energy: -916.644562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.644562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.444562 (E_RNA) where: Base-Base interactions energy: -514.491 where: short stacking energy: -204.954 Base-Backbone interact. energy: 0.475 local terms energy: -242.428076 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -868.213179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.213179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.613179 (E_RNA) where: Base-Base interactions energy: -481.721 where: short stacking energy: -192.331 Base-Backbone interact. energy: -0.920 local terms energy: -219.971970 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: -165.600 (S_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: 207 Temperature: 1.300000 Total energy: -861.584716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.584716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.384716 (E_RNA) where: Base-Base interactions energy: -495.448 where: short stacking energy: -202.355 Base-Backbone interact. energy: -0.033 local terms energy: -214.904331 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -818.379651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.379651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.779651 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -176.158 Base-Backbone interact. energy: 0.112 local terms energy: -214.834890 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: -165.600 (S_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: 208 Temperature: 0.900000 Total energy: -1156.697685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.697685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.897685 (E_RNA) where: Base-Base interactions energy: -698.595 where: short stacking energy: -268.205 Base-Backbone interact. energy: 2.917 local terms energy: -297.219477 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -74.282 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1147.216333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.216333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.616333 (E_RNA) where: Base-Base interactions energy: -689.878 where: short stacking energy: -263.389 Base-Backbone interact. energy: -1.941 local terms energy: -289.797188 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: -165.600 (S_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: -1116.189933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.189933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.989933 (E_RNA) where: Base-Base interactions energy: -671.271 where: short stacking energy: -273.537 Base-Backbone interact. energy: 0.890 local terms energy: -285.608270 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: -160.200 (S_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: 208 Temperature: 1.050000 Total energy: -1005.125893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.125893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.125893 (E_RNA) where: Base-Base interactions energy: -567.781 where: short stacking energy: -239.895 Base-Backbone interact. energy: 0.371 local terms energy: -275.715674 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: -162.000 (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: 208 Temperature: 1.100000 Total energy: -1019.470750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.470750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.670750 (E_RNA) where: Base-Base interactions energy: -598.561 where: short stacking energy: -234.765 Base-Backbone interact. energy: 1.202 local terms energy: -258.312084 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -947.964199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.964199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.164199 (E_RNA) where: Base-Base interactions energy: -533.975 where: short stacking energy: -227.274 Base-Backbone interact. energy: -0.984 local terms energy: -258.205979 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: -154.800 (S_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: 208 Temperature: 1.200000 Total energy: -956.895065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.895065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.095065 (E_RNA) where: Base-Base interactions energy: -548.788 where: short stacking energy: -210.748 Base-Backbone interact. energy: -1.476 local terms energy: -242.830956 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -57.313 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -881.292366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.292366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.892366 (E_RNA) where: Base-Base interactions energy: -493.934 where: short stacking energy: -195.523 Base-Backbone interact. energy: -3.505 local terms energy: -225.453324 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -837.568693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.568693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.368693 (E_RNA) where: Base-Base interactions energy: -453.798 where: short stacking energy: -182.929 Base-Backbone interact. energy: -0.780 local terms energy: -222.790182 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -872.361996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.361996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.761996 (E_RNA) where: Base-Base interactions energy: -508.675 where: short stacking energy: -216.752 Base-Backbone interact. energy: -1.302 local terms energy: -205.784870 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: -156.600 (S_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: 209 Temperature: 0.900000 Total energy: -1159.847664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.847664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.247664 (E_RNA) where: Base-Base interactions energy: -693.189 where: short stacking energy: -262.540 Base-Backbone interact. energy: 1.254 local terms energy: -302.312824 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -72.871 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1116.451936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.451936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.051936 (E_RNA) where: Base-Base interactions energy: -682.880 where: short stacking energy: -257.300 Base-Backbone interact. energy: -0.768 local terms energy: -274.403700 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1131.746939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.746939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.146939 (E_RNA) where: Base-Base interactions energy: -681.874 where: short stacking energy: -269.503 Base-Backbone interact. energy: -0.698 local terms energy: -283.574889 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -78.051 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1025.494420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.494420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.094420 (E_RNA) where: Base-Base interactions energy: -600.175 where: short stacking energy: -249.256 Base-Backbone interact. energy: 0.510 local terms energy: -267.429492 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: -158.400 (S_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: 209 Temperature: 1.100000 Total energy: -983.785444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.785444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.985444 (E_RNA) where: Base-Base interactions energy: -563.801 where: short stacking energy: -234.974 Base-Backbone interact. energy: -0.885 local terms energy: -255.299361 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -76.422 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -967.151859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.151859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.951859 (E_RNA) where: Base-Base interactions energy: -541.121 where: short stacking energy: -203.341 Base-Backbone interact. energy: 2.162 local terms energy: -267.992797 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -60.698 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: -160.200 (S_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: 209 Temperature: 1.200000 Total energy: -933.251819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.251819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.051819 (E_RNA) where: Base-Base interactions energy: -532.282 where: short stacking energy: -191.531 Base-Backbone interact. energy: -0.046 local terms energy: -240.724149 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -880.983201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.983201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.183201 (E_RNA) where: Base-Base interactions energy: -485.578 where: short stacking energy: -198.215 Base-Backbone interact. energy: 1.225 local terms energy: -232.830838 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -824.034751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.034751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.634751 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -185.247 Base-Backbone interact. energy: -0.732 local terms energy: -210.488967 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -846.779549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.779549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.779549 (E_RNA) where: Base-Base interactions energy: -476.533 where: short stacking energy: -191.993 Base-Backbone interact. energy: 1.114 local terms energy: -218.360761 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1122.081706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.081706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.081706 (E_RNA) where: Base-Base interactions energy: -658.800 where: short stacking energy: -259.759 Base-Backbone interact. energy: -1.766 local terms energy: -299.514817 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -62.616 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -77.919 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1106.897328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.897328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.297328 (E_RNA) where: Base-Base interactions energy: -670.901 where: short stacking energy: -244.127 Base-Backbone interact. energy: 0.884 local terms energy: -271.280782 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: -165.600 (S_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: -1096.264359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.264359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.464359 (E_RNA) where: Base-Base interactions energy: -641.414 where: short stacking energy: -265.140 Base-Backbone interact. energy: -1.154 local terms energy: -289.895897 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -64.846 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -79.619 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1041.678994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.878994 (E_RNA) where: Base-Base interactions energy: -622.474 where: short stacking energy: -257.372 Base-Backbone interact. energy: 0.637 local terms energy: -256.041653 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -993.142320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.142320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.942320 (E_RNA) where: Base-Base interactions energy: -564.941 where: short stacking energy: -225.117 Base-Backbone interact. energy: -1.056 local terms energy: -266.945732 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: -160.200 (S_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: 210 Temperature: 1.150000 Total energy: -985.166870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.166870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.166870 (E_RNA) where: Base-Base interactions energy: -568.612 where: short stacking energy: -234.941 Base-Backbone interact. energy: -1.861 local terms energy: -252.693651 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: -162.000 (S_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: 210 Temperature: 1.200000 Total energy: -922.635476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.635476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.835476 (E_RNA) where: Base-Base interactions energy: -533.248 where: short stacking energy: -201.726 Base-Backbone interact. energy: 2.437 local terms energy: -228.023962 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -876.397264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.397264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.197264 (E_RNA) where: Base-Base interactions energy: -492.413 where: short stacking energy: -203.957 Base-Backbone interact. energy: -0.928 local terms energy: -222.855840 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -851.950134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.950134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.350134 (E_RNA) where: Base-Base interactions energy: -464.606 where: short stacking energy: -178.074 Base-Backbone interact. energy: -0.743 local terms energy: -221.000971 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: -165.600 (S_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: 210 Temperature: 1.350000 Total energy: -847.630752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.630752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.030752 (E_RNA) where: Base-Base interactions energy: -464.931 where: short stacking energy: -181.019 Base-Backbone interact. energy: -0.309 local terms energy: -216.790998 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1122.282311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.282311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.282311 (E_RNA) where: Base-Base interactions energy: -658.480 where: short stacking energy: -257.468 Base-Backbone interact. energy: -1.311 local terms energy: -300.491879 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -80.981 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1108.643790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.643790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.043790 (E_RNA) where: Base-Base interactions energy: -663.527 where: short stacking energy: -250.965 Base-Backbone interact. energy: -2.422 local terms energy: -277.094208 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -79.162 Dist. restrs. and SS energy: -165.600 (S_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: 211 Temperature: 1.000000 Total energy: -1099.743982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.743982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.143982 (E_RNA) where: Base-Base interactions energy: -654.831 where: short stacking energy: -240.709 Base-Backbone interact. energy: -0.638 local terms energy: -278.674228 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1029.566712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.566712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.566712 (E_RNA) where: Base-Base interactions energy: -603.513 where: short stacking energy: -236.559 Base-Backbone interact. energy: 0.225 local terms energy: -264.278055 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1008.432335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.432335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.632335 (E_RNA) where: Base-Base interactions energy: -589.808 where: short stacking energy: -220.838 Base-Backbone interact. energy: -2.916 local terms energy: -251.907521 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: -163.800 (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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -946.332651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.332651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.332651 (E_RNA) where: Base-Base interactions energy: -530.936 where: short stacking energy: -215.420 Base-Backbone interact. energy: -0.152 local terms energy: -253.244449 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: -162.000 (S_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: 211 Temperature: 1.200000 Total energy: -939.269053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.269053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.069053 (E_RNA) where: Base-Base interactions energy: -557.704 where: short stacking energy: -210.278 Base-Backbone interact. energy: -0.058 local terms energy: -221.306949 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -877.052929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.052929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.052929 (E_RNA) where: Base-Base interactions energy: -494.664 where: short stacking energy: -201.650 Base-Backbone interact. energy: -1.454 local terms energy: -218.934991 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -867.781690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.781690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.181690 (E_RNA) where: Base-Base interactions energy: -471.517 where: short stacking energy: -180.761 Base-Backbone interact. energy: -1.040 local terms energy: -229.624742 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: -165.600 (S_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: 211 Temperature: 1.350000 Total energy: -840.579355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.579355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.579355 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -178.842 Base-Backbone interact. energy: -1.313 local terms energy: -220.617686 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1112.762162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.762162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.962162 (E_RNA) where: Base-Base interactions energy: -651.255 where: short stacking energy: -255.866 Base-Backbone interact. energy: -2.602 local terms energy: -295.104635 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -52.374 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: -163.800 (S_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: 212 Temperature: 0.950000 Total energy: -1112.835828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.835828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.035828 (E_RNA) where: Base-Base interactions energy: -661.715 where: short stacking energy: -267.987 Base-Backbone interact. energy: -0.933 local terms energy: -286.387849 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1094.532422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.532422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.932422 (E_RNA) where: Base-Base interactions energy: -642.859 where: short stacking energy: -240.634 Base-Backbone interact. energy: -0.406 local terms energy: -285.666951 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1028.262978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.262978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.662978 (E_RNA) where: Base-Base interactions energy: -583.064 where: short stacking energy: -245.370 Base-Backbone interact. energy: -0.829 local terms energy: -278.770153 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -72.258 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -990.712827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.712827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.712827 (E_RNA) where: Base-Base interactions energy: -567.214 where: short stacking energy: -221.332 Base-Backbone interact. energy: -0.217 local terms energy: -261.281872 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -940.371695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.371695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.771695 (E_RNA) where: Base-Base interactions energy: -516.889 where: short stacking energy: -216.079 Base-Backbone interact. energy: -0.685 local terms energy: -257.197671 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -940.604090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.604090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.404090 (E_RNA) where: Base-Base interactions energy: -546.306 where: short stacking energy: -215.716 Base-Backbone interact. energy: 1.945 local terms energy: -236.043324 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: -160.200 (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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -894.916006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.916006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.916006 (E_RNA) where: Base-Base interactions energy: -495.344 where: short stacking energy: -185.505 Base-Backbone interact. energy: -0.892 local terms energy: -236.679334 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -65.181 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: -162.000 (S_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: 212 Temperature: 1.300000 Total energy: -870.176242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.176242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.376242 (E_RNA) where: Base-Base interactions energy: -479.298 where: short stacking energy: -197.164 Base-Backbone interact. energy: -0.790 local terms energy: -226.288393 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -842.931698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.931698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.531698 (E_RNA) where: Base-Base interactions energy: -478.372 where: short stacking energy: -175.497 Base-Backbone interact. energy: -0.919 local terms energy: -205.240846 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1104.070775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.070775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.470775 (E_RNA) where: Base-Base interactions energy: -656.116 where: short stacking energy: -266.747 Base-Backbone interact. energy: -2.478 local terms energy: -279.876641 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -72.033 Dist. restrs. and SS energy: -165.600 (S_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: 213 Temperature: 0.950000 Total energy: -1098.571543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.571543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.971543 (E_RNA) where: Base-Base interactions energy: -662.216 where: short stacking energy: -237.166 Base-Backbone interact. energy: 5.635 local terms energy: -276.390557 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: -165.600 (S_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: -1089.401631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.401631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.801631 (E_RNA) where: Base-Base interactions energy: -635.648 where: short stacking energy: -264.845 Base-Backbone interact. energy: -1.038 local terms energy: -287.116180 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -49.941 tors. eta vs tors. theta energy: -79.046 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1033.534818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.534818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.934818 (E_RNA) where: Base-Base interactions energy: -588.500 where: short stacking energy: -248.745 Base-Backbone interact. energy: 0.395 local terms energy: -279.829715 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -74.094 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -983.255697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.255697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.255697 (E_RNA) where: Base-Base interactions energy: -567.735 where: short stacking energy: -220.147 Base-Backbone interact. energy: -0.574 local terms energy: -252.946838 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -948.145016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.145016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.745016 (E_RNA) where: Base-Base interactions energy: -568.279 where: short stacking energy: -211.895 Base-Backbone interact. energy: -1.257 local terms energy: -220.208361 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -927.248692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.248692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.648692 (E_RNA) where: Base-Base interactions energy: -523.358 where: short stacking energy: -204.567 Base-Backbone interact. energy: -1.850 local terms energy: -236.440920 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -900.923177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.923177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.123177 (E_RNA) where: Base-Base interactions energy: -498.548 where: short stacking energy: -201.829 Base-Backbone interact. energy: 0.353 local terms energy: -238.927845 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -859.979586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.979586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.779586 (E_RNA) where: Base-Base interactions energy: -488.229 where: short stacking energy: -188.607 Base-Backbone interact. energy: -0.375 local terms energy: -211.174847 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -826.569006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.569006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.569006 (E_RNA) where: Base-Base interactions energy: -462.559 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.182 local terms energy: -201.828175 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: -162.000 (S_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: 214 Temperature: 0.900000 Total energy: -1109.196771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.196771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.596771 (E_RNA) where: Base-Base interactions energy: -668.866 where: short stacking energy: -253.950 Base-Backbone interact. energy: 6.878 local terms energy: -281.608230 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -69.990 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -67.906 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1090.888330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.888330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.888330 (E_RNA) where: Base-Base interactions energy: -638.881 where: short stacking energy: -244.644 Base-Backbone interact. energy: -2.115 local terms energy: -287.892068 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -65.078 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1046.533462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.533462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.733462 (E_RNA) where: Base-Base interactions energy: -614.861 where: short stacking energy: -248.985 Base-Backbone interact. energy: -0.628 local terms energy: -267.245110 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -73.923 Dist. restrs. and SS energy: -163.800 (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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1065.048814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.048814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.248814 (E_RNA) where: Base-Base interactions energy: -614.618 where: short stacking energy: -243.611 Base-Backbone interact. energy: -1.118 local terms energy: -285.513437 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -74.978 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -996.049916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.049916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.049916 (E_RNA) where: Base-Base interactions energy: -559.254 where: short stacking energy: -235.831 Base-Backbone interact. energy: 0.310 local terms energy: -275.106641 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -959.149367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.149367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.349367 (E_RNA) where: Base-Base interactions energy: -565.660 where: short stacking energy: -229.589 Base-Backbone interact. energy: 1.771 local terms energy: -231.460215 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: -163.800 (S_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: 214 Temperature: 1.200000 Total energy: -930.051120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.051120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.251120 (E_RNA) where: Base-Base interactions energy: -516.481 where: short stacking energy: -207.618 Base-Backbone interact. energy: 3.601 local terms energy: -253.371104 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -910.264401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.264401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.864401 (E_RNA) where: Base-Base interactions energy: -516.681 where: short stacking energy: -197.670 Base-Backbone interact. energy: -2.027 local terms energy: -233.156520 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -861.778393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.778393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.778393 (E_RNA) where: Base-Base interactions energy: -492.334 where: short stacking energy: -203.518 Base-Backbone interact. energy: -0.523 local terms energy: -206.921167 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -844.503973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.503973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.103973 (E_RNA) where: Base-Base interactions energy: -474.638 where: short stacking energy: -195.796 Base-Backbone interact. energy: 0.234 local terms energy: -211.700370 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: -158.400 (S_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: 215 Temperature: 0.900000 Total energy: -1124.404028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.404028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.604028 (E_RNA) where: Base-Base interactions energy: -672.364 where: short stacking energy: -262.362 Base-Backbone interact. energy: 4.465 local terms energy: -292.705270 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1078.306801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.306801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.306801 (E_RNA) where: Base-Base interactions energy: -622.218 where: short stacking energy: -254.890 Base-Backbone interact. energy: -3.161 local terms energy: -290.928099 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -63.522 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1049.504128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.504128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.904128 (E_RNA) where: Base-Base interactions energy: -600.853 where: short stacking energy: -241.314 Base-Backbone interact. energy: -2.233 local terms energy: -280.818023 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1061.899372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.899372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.899372 (E_RNA) where: Base-Base interactions energy: -618.418 where: short stacking energy: -260.034 Base-Backbone interact. energy: 0.876 local terms energy: -282.356573 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -72.654 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -978.000228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.000228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.200228 (E_RNA) where: Base-Base interactions energy: -550.507 where: short stacking energy: -225.769 Base-Backbone interact. energy: 0.584 local terms energy: -264.276812 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -958.672372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.672372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.672372 (E_RNA) where: Base-Base interactions energy: -542.456 where: short stacking energy: -219.651 Base-Backbone interact. energy: -0.605 local terms energy: -253.611637 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: -162.000 (S_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: 215 Temperature: 1.200000 Total energy: -914.891292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.891292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.691292 (E_RNA) where: Base-Base interactions energy: -507.198 where: short stacking energy: -203.542 Base-Backbone interact. energy: 0.245 local terms energy: -247.737665 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: -160.200 (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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -915.183965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.183965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.183965 (E_RNA) where: Base-Base interactions energy: -537.428 where: short stacking energy: -217.815 Base-Backbone interact. energy: 1.959 local terms energy: -217.715592 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: -162.000 (S_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: -878.983607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.983607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.983607 (E_RNA) where: Base-Base interactions energy: -489.857 where: short stacking energy: -205.080 Base-Backbone interact. energy: -0.509 local terms energy: -226.617941 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -849.074392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.074392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.474392 (E_RNA) where: Base-Base interactions energy: -467.121 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.773 local terms energy: -215.580143 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: -165.600 (S_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: 216 Temperature: 0.900000 Total energy: -1104.273067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.273067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.673067 (E_RNA) where: Base-Base interactions energy: -656.458 where: short stacking energy: -247.711 Base-Backbone interact. energy: 5.155 local terms energy: -287.370317 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1098.912166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.912166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.912166 (E_RNA) where: Base-Base interactions energy: -654.806 where: short stacking energy: -233.479 Base-Backbone interact. energy: -1.255 local terms energy: -280.851054 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -65.957 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1079.255375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.255375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.055375 (E_RNA) where: Base-Base interactions energy: -640.226 where: short stacking energy: -261.660 Base-Backbone interact. energy: 3.928 local terms energy: -282.756537 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: -160.200 (S_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: 216 Temperature: 1.050000 Total energy: -1033.206415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.206415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.406415 (E_RNA) where: Base-Base interactions energy: -598.207 where: short stacking energy: -229.065 Base-Backbone interact. energy: -1.489 local terms energy: -269.710109 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -992.160944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.160944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.360944 (E_RNA) where: Base-Base interactions energy: -571.466 where: short stacking energy: -228.909 Base-Backbone interact. energy: -1.757 local terms energy: -255.137328 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -950.270377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.270377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.670377 (E_RNA) where: Base-Base interactions energy: -539.821 where: short stacking energy: -210.263 Base-Backbone interact. energy: -0.943 local terms energy: -252.907197 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -955.479945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.479945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.679945 (E_RNA) where: Base-Base interactions energy: -545.329 where: short stacking energy: -213.227 Base-Backbone interact. energy: -0.409 local terms energy: -245.942570 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -906.680263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.680263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.480263 (E_RNA) where: Base-Base interactions energy: -517.588 where: short stacking energy: -208.020 Base-Backbone interact. energy: 0.671 local terms energy: -229.562976 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -794.961443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.961443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.161443 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -181.814 Base-Backbone interact. energy: -1.599 local terms energy: -226.419051 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -136.800 (S_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: 216 Temperature: 1.350000 Total energy: -857.211252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.211252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.211252 (E_RNA) where: Base-Base interactions energy: -464.198 where: short stacking energy: -192.142 Base-Backbone interact. energy: 0.620 local terms energy: -231.633758 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: -162.000 (S_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: 217 Temperature: 0.900000 Total energy: -1117.736903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.736903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.136903 (E_RNA) where: Base-Base interactions energy: -667.205 where: short stacking energy: -261.366 Base-Backbone interact. energy: -1.304 local terms energy: -283.627493 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: -165.600 (S_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: 217 Temperature: 0.950000 Total energy: -1133.679348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.679348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.879348 (E_RNA) where: Base-Base interactions energy: -674.995 where: short stacking energy: -270.804 Base-Backbone interact. energy: 3.565 local terms energy: -298.449264 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -80.568 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1094.189701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.189701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.389701 (E_RNA) where: Base-Base interactions energy: -647.612 where: short stacking energy: -258.239 Base-Backbone interact. energy: -0.545 local terms energy: -282.233412 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -66.567 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1032.365502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.365502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.565502 (E_RNA) where: Base-Base interactions energy: -583.283 where: short stacking energy: -239.316 Base-Backbone interact. energy: -1.091 local terms energy: -284.191662 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -77.751 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -985.715300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.715300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.115300 (E_RNA) where: Base-Base interactions energy: -560.358 where: short stacking energy: -224.791 Base-Backbone interact. energy: -1.551 local terms energy: -258.206158 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -45.687 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: -165.600 (S_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: 217 Temperature: 1.150000 Total energy: -966.977038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.977038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.777038 (E_RNA) where: Base-Base interactions energy: -556.379 where: short stacking energy: -221.352 Base-Backbone interact. energy: -1.913 local terms energy: -248.485461 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: -160.200 (S_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: 217 Temperature: 1.200000 Total energy: -927.124975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.124975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.524975 (E_RNA) where: Base-Base interactions energy: -524.093 where: short stacking energy: -210.875 Base-Backbone interact. energy: -0.699 local terms energy: -245.733402 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -911.245342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.245342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.045342 (E_RNA) where: Base-Base interactions energy: -495.427 where: short stacking energy: -198.837 Base-Backbone interact. energy: -1.276 local terms energy: -254.341706 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -839.889074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.889074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.689074 (E_RNA) where: Base-Base interactions energy: -462.235 where: short stacking energy: -195.755 Base-Backbone interact. energy: -0.289 local terms energy: -226.164579 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -843.746537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.746537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.546537 (E_RNA) where: Base-Base interactions energy: -461.466 where: short stacking energy: -191.326 Base-Backbone interact. energy: -0.900 local terms energy: -221.180434 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -45.024 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1145.967827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.967827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.967827 (E_RNA) where: Base-Base interactions energy: -689.117 where: short stacking energy: -286.637 Base-Backbone interact. energy: 4.994 local terms energy: -299.844410 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -82.271 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1083.719465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.719465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.119465 (E_RNA) where: Base-Base interactions energy: -641.904 where: short stacking energy: -242.575 Base-Backbone interact. energy: -1.853 local terms energy: -274.362354 where: bonds (distance) C4'-P energy: -60.640 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -60.542 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1080.973938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.973938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.173938 (E_RNA) where: Base-Base interactions energy: -653.286 where: short stacking energy: -256.364 Base-Backbone interact. energy: -2.695 local terms energy: -261.193465 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1051.950632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.950632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.350632 (E_RNA) where: Base-Base interactions energy: -608.637 where: short stacking energy: -242.853 Base-Backbone interact. energy: -0.734 local terms energy: -276.979684 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -48.909 tors. eta vs tors. theta energy: -75.697 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -988.378767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.378767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.378767 (E_RNA) where: Base-Base interactions energy: -573.263 where: short stacking energy: -251.240 Base-Backbone interact. energy: -0.599 local terms energy: -252.517503 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -940.682329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.682329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.282329 (E_RNA) where: Base-Base interactions energy: -537.816 where: short stacking energy: -213.878 Base-Backbone interact. energy: -0.997 local terms energy: -243.468575 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -53.989 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -911.352005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.352005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.552005 (E_RNA) where: Base-Base interactions energy: -525.212 where: short stacking energy: -211.099 Base-Backbone interact. energy: 3.210 local terms energy: -225.550035 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -889.199369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.199369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.599369 (E_RNA) where: Base-Base interactions energy: -496.848 where: short stacking energy: -197.730 Base-Backbone interact. energy: -0.741 local terms energy: -235.010719 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: -156.600 (S_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: 218 Temperature: 1.300000 Total energy: -859.365327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.365327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.365327 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -202.218 Base-Backbone interact. energy: -0.238 local terms energy: -224.999261 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -808.358403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.358403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.758403 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -188.273 Base-Backbone interact. energy: 0.901 local terms energy: -212.886734 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: -147.600 (S_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: 219 Temperature: 0.900000 Total energy: -1132.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.680403 (E_RNA) where: Base-Base interactions energy: -685.309 where: short stacking energy: -273.249 Base-Backbone interact. energy: 3.781 local terms energy: -285.152375 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -80.078 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1097.900501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.900501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.100501 (E_RNA) where: Base-Base interactions energy: -641.719 where: short stacking energy: -256.491 Base-Backbone interact. energy: -1.719 local terms energy: -290.662597 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -60.752 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1079.625057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.625057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.425057 (E_RNA) where: Base-Base interactions energy: -653.777 where: short stacking energy: -259.285 Base-Backbone interact. energy: 0.710 local terms energy: -266.358574 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: -160.200 (S_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: 219 Temperature: 1.050000 Total energy: -1028.502700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.502700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.702700 (E_RNA) where: Base-Base interactions energy: -581.737 where: short stacking energy: -240.882 Base-Backbone interact. energy: -2.441 local terms energy: -280.524045 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -69.935 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -980.802288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.802288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.802288 (E_RNA) where: Base-Base interactions energy: -561.726 where: short stacking energy: -235.578 Base-Backbone interact. energy: -1.340 local terms energy: -255.736557 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -929.025433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.025433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.825433 (E_RNA) where: Base-Base interactions energy: -514.076 where: short stacking energy: -202.060 Base-Backbone interact. energy: -1.199 local terms energy: -253.549493 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: -160.200 (S_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: -940.387808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.387808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.387808 (E_RNA) where: Base-Base interactions energy: -550.059 where: short stacking energy: -218.310 Base-Backbone interact. energy: 2.790 local terms energy: -231.118189 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: -162.000 (S_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: 219 Temperature: 1.250000 Total energy: -894.923117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.923117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.923117 (E_RNA) where: Base-Base interactions energy: -506.710 where: short stacking energy: -215.997 Base-Backbone interact. energy: -1.259 local terms energy: -224.954454 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: -162.000 (S_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: 219 Temperature: 1.300000 Total energy: -848.971203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.971203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.971203 (E_RNA) where: Base-Base interactions energy: -451.042 where: short stacking energy: -166.829 Base-Backbone interact. energy: -1.354 local terms energy: -234.575015 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -806.193651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.193651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.193651 (E_RNA) where: Base-Base interactions energy: -450.786 where: short stacking energy: -182.780 Base-Backbone interact. energy: -1.003 local terms energy: -192.404202 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: -162.000 (S_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: 220 Temperature: 0.900000 Total energy: -1125.690132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.690132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.690132 (E_RNA) where: Base-Base interactions energy: -660.490 where: short stacking energy: -263.718 Base-Backbone interact. energy: 3.154 local terms energy: -306.353441 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -56.074 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1088.497577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.497577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.697577 (E_RNA) where: Base-Base interactions energy: -647.833 where: short stacking energy: -263.775 Base-Backbone interact. energy: -1.393 local terms energy: -275.471648 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -64.875 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1105.210781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.210781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.410781 (E_RNA) where: Base-Base interactions energy: -660.095 where: short stacking energy: -238.187 Base-Backbone interact. energy: -0.978 local terms energy: -280.337564 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1021.927159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.927159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.927159 (E_RNA) where: Base-Base interactions energy: -586.326 where: short stacking energy: -230.246 Base-Backbone interact. energy: 0.077 local terms energy: -273.678434 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: -162.000 (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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -995.194868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.194868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.994868 (E_RNA) where: Base-Base interactions energy: -566.682 where: short stacking energy: -229.265 Base-Backbone interact. energy: -0.903 local terms energy: -267.409373 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -912.796775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.796775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.196775 (E_RNA) where: Base-Base interactions energy: -515.647 where: short stacking energy: -199.244 Base-Backbone interact. energy: 0.282 local terms energy: -240.832284 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: -156.600 (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: 220 Temperature: 1.200000 Total energy: -919.084919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.084919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.084919 (E_RNA) where: Base-Base interactions energy: -519.337 where: short stacking energy: -207.319 Base-Backbone interact. energy: -1.061 local terms energy: -236.686715 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -865.777827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.777827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.177827 (E_RNA) where: Base-Base interactions energy: -494.338 where: short stacking energy: -180.603 Base-Backbone interact. energy: -2.808 local terms energy: -212.032355 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: -156.600 (S_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: -859.246364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.246364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.446364 (E_RNA) where: Base-Base interactions energy: -466.733 where: short stacking energy: -185.616 Base-Backbone interact. energy: -1.625 local terms energy: -227.089007 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -819.945323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.945323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.145323 (E_RNA) where: Base-Base interactions energy: -448.283 where: short stacking energy: -181.213 Base-Backbone interact. energy: 1.382 local terms energy: -209.244757 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1123.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.839982 (E_RNA) where: Base-Base interactions energy: -658.662 where: short stacking energy: -260.074 Base-Backbone interact. energy: 6.726 local terms energy: -307.904722 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -71.211 Dist. restrs. and SS energy: -163.800 (S_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: 221 Temperature: 0.950000 Total energy: -1117.563242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.563242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.563242 (E_RNA) where: Base-Base interactions energy: -688.934 where: short stacking energy: -253.382 Base-Backbone interact. energy: 0.019 local terms energy: -266.647683 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1077.928459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.928459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.528459 (E_RNA) where: Base-Base interactions energy: -654.084 where: short stacking energy: -267.115 Base-Backbone interact. energy: 0.020 local terms energy: -265.464515 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -74.657 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1035.099581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.099581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.499581 (E_RNA) where: Base-Base interactions energy: -604.828 where: short stacking energy: -245.890 Base-Backbone interact. energy: -0.697 local terms energy: -263.974784 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -981.594761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.594761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.594761 (E_RNA) where: Base-Base interactions energy: -567.128 where: short stacking energy: -232.116 Base-Backbone interact. energy: -0.293 local terms energy: -252.173158 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -63.831 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -921.212971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.212971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.612971 (E_RNA) where: Base-Base interactions energy: -499.180 where: short stacking energy: -212.226 Base-Backbone interact. energy: -2.321 local terms energy: -263.111451 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: -156.600 (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: 221 Temperature: 1.200000 Total energy: -918.499774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.499774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.499774 (E_RNA) where: Base-Base interactions energy: -521.736 where: short stacking energy: -205.607 Base-Backbone interact. energy: -1.334 local terms energy: -233.429879 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -922.269404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.269404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.469404 (E_RNA) where: Base-Base interactions energy: -523.108 where: short stacking energy: -204.289 Base-Backbone interact. energy: 2.786 local terms energy: -238.147605 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -917.213725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.213725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.413725 (E_RNA) where: Base-Base interactions energy: -502.168 where: short stacking energy: -195.903 Base-Backbone interact. energy: -1.465 local terms energy: -249.780516 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -777.963935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.963935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.163935 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -179.322 Base-Backbone interact. energy: 0.421 local terms energy: -192.247186 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1151.299059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.299059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.699059 (E_RNA) where: Base-Base interactions energy: -705.246 where: short stacking energy: -245.478 Base-Backbone interact. energy: -1.185 local terms energy: -279.268098 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: -165.600 (S_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: 222 Temperature: 0.950000 Total energy: -1102.265250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.265250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.265250 (E_RNA) where: Base-Base interactions energy: -668.694 where: short stacking energy: -259.111 Base-Backbone interact. energy: -1.556 local terms energy: -270.014765 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -74.352 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1093.179786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.179786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.179786 (E_RNA) where: Base-Base interactions energy: -662.321 where: short stacking energy: -259.630 Base-Backbone interact. energy: 0.096 local terms energy: -268.955085 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: -162.000 (S_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: 222 Temperature: 1.050000 Total energy: -1024.149834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.149834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.549834 (E_RNA) where: Base-Base interactions energy: -586.950 where: short stacking energy: -242.853 Base-Backbone interact. energy: 0.031 local terms energy: -271.630448 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -70.945 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -961.559138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.559138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.959138 (E_RNA) where: Base-Base interactions energy: -545.357 where: short stacking energy: -214.865 Base-Backbone interact. energy: -0.913 local terms energy: -249.689132 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: -165.600 (S_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: 222 Temperature: 1.150000 Total energy: -959.651065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.651065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.051065 (E_RNA) where: Base-Base interactions energy: -558.296 where: short stacking energy: -225.808 Base-Backbone interact. energy: 1.296 local terms energy: -237.051106 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -57.804 Dist. restrs. and SS energy: -165.600 (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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -946.666583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.666583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.666583 (E_RNA) where: Base-Base interactions energy: -541.200 where: short stacking energy: -232.781 Base-Backbone interact. energy: -0.687 local terms energy: -242.778893 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: -162.000 (S_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: 222 Temperature: 1.250000 Total energy: -880.976012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.976012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.176012 (E_RNA) where: Base-Base interactions energy: -493.116 where: short stacking energy: -171.115 Base-Backbone interact. energy: -1.351 local terms energy: -222.708324 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -820.439023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.439023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.839023 (E_RNA) where: Base-Base interactions energy: -448.589 where: short stacking energy: -158.530 Base-Backbone interact. energy: -1.063 local terms energy: -214.187376 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: -156.600 (S_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: -829.464350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.464350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.064350 (E_RNA) where: Base-Base interactions energy: -460.495 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.826 local terms energy: -209.743821 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: -158.400 (S_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: 223 Temperature: 0.900000 Total energy: -1155.372393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.372393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.772393 (E_RNA) where: Base-Base interactions energy: -708.865 where: short stacking energy: -253.590 Base-Backbone interact. energy: -0.343 local terms energy: -280.564606 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: -165.600 (S_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: 223 Temperature: 0.950000 Total energy: -1114.800762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.800762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.200762 (E_RNA) where: Base-Base interactions energy: -669.605 where: short stacking energy: -258.878 Base-Backbone interact. energy: -1.422 local terms energy: -278.173719 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -73.793 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1093.890168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.890168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.290168 (E_RNA) where: Base-Base interactions energy: -645.304 where: short stacking energy: -258.060 Base-Backbone interact. energy: 2.626 local terms energy: -285.612741 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1026.501453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.501453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.701453 (E_RNA) where: Base-Base interactions energy: -594.155 where: short stacking energy: -236.867 Base-Backbone interact. energy: 0.067 local terms energy: -268.613433 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: -163.800 (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: 223 Temperature: 1.100000 Total energy: -962.053364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.053364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.853364 (E_RNA) where: Base-Base interactions energy: -573.004 where: short stacking energy: -224.749 Base-Backbone interact. energy: 0.344 local terms energy: -229.193694 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: -160.200 (S_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: 223 Temperature: 1.150000 Total energy: -929.222934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.222934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.222934 (E_RNA) where: Base-Base interactions energy: -518.356 where: short stacking energy: -211.492 Base-Backbone interact. energy: -0.608 local terms energy: -248.259462 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: -162.000 (S_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: 223 Temperature: 1.200000 Total energy: -920.624334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.624334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.424334 (E_RNA) where: Base-Base interactions energy: -535.505 where: short stacking energy: -201.665 Base-Backbone interact. energy: 2.901 local terms energy: -227.820075 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -878.957534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.957534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.357534 (E_RNA) where: Base-Base interactions energy: -509.147 where: short stacking energy: -200.804 Base-Backbone interact. energy: 1.272 local terms energy: -214.482705 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -809.789952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.789952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.789952 (E_RNA) where: Base-Base interactions energy: -440.756 where: short stacking energy: -175.283 Base-Backbone interact. energy: -3.137 local terms energy: -212.897005 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -816.505775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.505775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.905775 (E_RNA) where: Base-Base interactions energy: -447.604 where: short stacking energy: -174.857 Base-Backbone interact. energy: -1.028 local terms energy: -202.274350 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: -165.600 (S_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: 224 Temperature: 0.900000 Total energy: -1142.897275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.897275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.297275 (E_RNA) where: Base-Base interactions energy: -668.132 where: short stacking energy: -259.310 Base-Backbone interact. energy: 1.479 local terms energy: -310.643980 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -61.182 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -84.737 Dist. restrs. and SS energy: -165.600 (S_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: 224 Temperature: 0.950000 Total energy: -1128.177463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.177463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.577463 (E_RNA) where: Base-Base interactions energy: -698.422 where: short stacking energy: -263.762 Base-Backbone interact. energy: 0.800 local terms energy: -264.956153 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1099.660452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.660452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.060452 (E_RNA) where: Base-Base interactions energy: -647.962 where: short stacking energy: -266.868 Base-Backbone interact. energy: -1.018 local terms energy: -285.080560 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -75.815 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1022.949556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.949556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.149556 (E_RNA) where: Base-Base interactions energy: -601.317 where: short stacking energy: -241.365 Base-Backbone interact. energy: -1.525 local terms energy: -256.308147 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -70.233 Dist. restrs. and SS energy: -163.800 (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: 224 Temperature: 1.100000 Total energy: -997.236761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.236761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.236761 (E_RNA) where: Base-Base interactions energy: -576.269 where: short stacking energy: -217.295 Base-Backbone interact. energy: 0.218 local terms energy: -259.186091 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -60.127 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -922.653659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.653659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.653659 (E_RNA) where: Base-Base interactions energy: -516.755 where: short stacking energy: -212.248 Base-Backbone interact. energy: -0.743 local terms energy: -243.155683 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: -162.000 (S_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: 224 Temperature: 1.200000 Total energy: -885.408195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.408195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.808195 (E_RNA) where: Base-Base interactions energy: -486.959 where: short stacking energy: -204.497 Base-Backbone interact. energy: -1.767 local terms energy: -240.082322 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -889.017795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.017795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.817795 (E_RNA) where: Base-Base interactions energy: -508.526 where: short stacking energy: -204.028 Base-Backbone interact. energy: -0.379 local terms energy: -219.912565 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -160.200 (S_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: 224 Temperature: 1.300000 Total energy: -862.450061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.450061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.450061 (E_RNA) where: Base-Base interactions energy: -502.366 where: short stacking energy: -192.100 Base-Backbone interact. energy: 3.385 local terms energy: -210.468810 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -825.863114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.863114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.063114 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -185.144 Base-Backbone interact. energy: 1.221 local terms energy: -230.773780 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1123.894077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.894077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.294077 (E_RNA) where: Base-Base interactions energy: -659.231 where: short stacking energy: -252.565 Base-Backbone interact. energy: 5.311 local terms energy: -304.374266 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1126.060981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.060981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.460981 (E_RNA) where: Base-Base interactions energy: -680.537 where: short stacking energy: -265.124 Base-Backbone interact. energy: 1.081 local terms energy: -281.005078 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: -165.600 (S_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: 225 Temperature: 1.000000 Total energy: -1123.528602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.528602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.928602 (E_RNA) where: Base-Base interactions energy: -689.540 where: short stacking energy: -255.993 Base-Backbone interact. energy: 1.017 local terms energy: -269.406322 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -67.595 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1049.451415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.451415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.851415 (E_RNA) where: Base-Base interactions energy: -610.837 where: short stacking energy: -254.347 Base-Backbone interact. energy: 1.080 local terms energy: -274.094636 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -73.500 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -990.316079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.316079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.316079 (E_RNA) where: Base-Base interactions energy: -582.621 where: short stacking energy: -238.327 Base-Backbone interact. energy: -1.714 local terms energy: -243.980785 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -950.493176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.493176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.893176 (E_RNA) where: Base-Base interactions energy: -534.619 where: short stacking energy: -218.526 Base-Backbone interact. energy: 1.154 local terms energy: -251.428801 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: -165.600 (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: 225 Temperature: 1.200000 Total energy: -910.686873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.686873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.686873 (E_RNA) where: Base-Base interactions energy: -500.943 where: short stacking energy: -209.041 Base-Backbone interact. energy: -1.058 local terms energy: -246.685492 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -889.739433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.739433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.339433 (E_RNA) where: Base-Base interactions energy: -492.825 where: short stacking energy: -206.541 Base-Backbone interact. energy: -0.386 local terms energy: -238.127595 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -857.216515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.216515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.216515 (E_RNA) where: Base-Base interactions energy: -490.043 where: short stacking energy: -195.805 Base-Backbone interact. energy: 2.872 local terms energy: -217.045208 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -799.111226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.111226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.111226 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.817 local terms energy: -216.413800 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1154.180329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.180329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.180329 (E_RNA) where: Base-Base interactions energy: -703.586 where: short stacking energy: -278.658 Base-Backbone interact. energy: 2.170 local terms energy: -290.764618 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -79.845 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1105.610948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.610948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.610948 (E_RNA) where: Base-Base interactions energy: -670.273 where: short stacking energy: -245.846 Base-Backbone interact. energy: 4.805 local terms energy: -278.142695 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1109.310273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.310273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.710273 (E_RNA) where: Base-Base interactions energy: -680.902 where: short stacking energy: -252.428 Base-Backbone interact. energy: 1.211 local terms energy: -264.019311 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -64.742 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1029.095316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.095316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.895316 (E_RNA) where: Base-Base interactions energy: -596.442 where: short stacking energy: -248.734 Base-Backbone interact. energy: -1.064 local terms energy: -271.389623 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -75.855 Dist. restrs. and SS energy: -160.200 (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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -990.069218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.069218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.669218 (E_RNA) where: Base-Base interactions energy: -588.604 where: short stacking energy: -231.631 Base-Backbone interact. energy: -2.049 local terms energy: -241.016361 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -57.298 Dist. restrs. and SS energy: -158.400 (S_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: 226 Temperature: 1.150000 Total energy: -933.827395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.827395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.027395 (E_RNA) where: Base-Base interactions energy: -520.937 where: short stacking energy: -217.335 Base-Backbone interact. energy: -0.986 local terms energy: -248.103971 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: -163.800 (S_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: -939.224497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.224497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.824497 (E_RNA) where: Base-Base interactions energy: -539.295 where: short stacking energy: -212.246 Base-Backbone interact. energy: -1.925 local terms energy: -239.604547 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -872.803356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.803356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.003356 (E_RNA) where: Base-Base interactions energy: -494.534 where: short stacking energy: -208.743 Base-Backbone interact. energy: -0.417 local terms energy: -214.051794 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -813.197157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.197157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.997157 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -182.269 Base-Backbone interact. energy: -1.850 local terms energy: -204.190481 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -831.110047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.110047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.710047 (E_RNA) where: Base-Base interactions energy: -457.269 where: short stacking energy: -174.030 Base-Backbone interact. energy: 2.467 local terms energy: -217.907803 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1142.157145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.157145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.957145 (E_RNA) where: Base-Base interactions energy: -679.670 where: short stacking energy: -273.387 Base-Backbone interact. energy: 0.964 local terms energy: -303.251041 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: -160.200 (S_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: 227 Temperature: 0.950000 Total energy: -1119.761529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.761529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.961529 (E_RNA) where: Base-Base interactions energy: -673.060 where: short stacking energy: -247.864 Base-Backbone interact. energy: 3.879 local terms energy: -286.780670 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1092.929557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.929557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.129557 (E_RNA) where: Base-Base interactions energy: -634.278 where: short stacking energy: -265.808 Base-Backbone interact. energy: -0.776 local terms energy: -294.075347 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -79.291 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1035.000754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.000754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.400754 (E_RNA) where: Base-Base interactions energy: -584.275 where: short stacking energy: -242.536 Base-Backbone interact. energy: -1.073 local terms energy: -284.052687 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -995.891415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.891415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.291415 (E_RNA) where: Base-Base interactions energy: -566.361 where: short stacking energy: -217.479 Base-Backbone interact. energy: 0.890 local terms energy: -264.820829 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: -165.600 (S_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: 227 Temperature: 1.150000 Total energy: -945.435332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.435332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.235332 (E_RNA) where: Base-Base interactions energy: -535.581 where: short stacking energy: -223.265 Base-Backbone interact. energy: 1.455 local terms energy: -251.109027 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: -160.200 (S_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: 227 Temperature: 1.200000 Total energy: -933.658227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.658227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.058227 (E_RNA) where: Base-Base interactions energy: -515.244 where: short stacking energy: -213.822 Base-Backbone interact. energy: -0.210 local terms energy: -252.603915 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -63.224 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -861.195724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.195724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.395724 (E_RNA) where: Base-Base interactions energy: -482.587 where: short stacking energy: -194.741 Base-Backbone interact. energy: -0.253 local terms energy: -214.555432 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -836.288565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.288565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.288565 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -167.104 Base-Backbone interact. energy: -1.587 local terms energy: -225.288062 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -783.173170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.173170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.973170 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.564 local terms energy: -205.205109 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1155.616147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.616147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.016147 (E_RNA) where: Base-Base interactions energy: -704.506 where: short stacking energy: -250.974 Base-Backbone interact. energy: 0.458 local terms energy: -285.968735 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1122.643377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.643377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.643377 (E_RNA) where: Base-Base interactions energy: -686.738 where: short stacking energy: -259.119 Base-Backbone interact. energy: 0.190 local terms energy: -274.095281 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1092.169355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.169355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.569355 (E_RNA) where: Base-Base interactions energy: -661.172 where: short stacking energy: -260.699 Base-Backbone interact. energy: 1.452 local terms energy: -266.850280 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1044.549483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.549483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.549483 (E_RNA) where: Base-Base interactions energy: -596.345 where: short stacking energy: -253.137 Base-Backbone interact. energy: 0.237 local terms energy: -286.441280 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -979.381389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.381389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.981389 (E_RNA) where: Base-Base interactions energy: -571.802 where: short stacking energy: -213.633 Base-Backbone interact. energy: -1.060 local terms energy: -248.118912 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: -158.400 (S_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: 228 Temperature: 1.150000 Total energy: -967.324374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.324374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.324374 (E_RNA) where: Base-Base interactions energy: -563.976 where: short stacking energy: -219.467 Base-Backbone interact. energy: -1.793 local terms energy: -239.555591 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -61.204 Dist. restrs. and SS energy: -162.000 (S_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: 228 Temperature: 1.200000 Total energy: -900.636987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.636987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.036987 (E_RNA) where: Base-Base interactions energy: -504.069 where: short stacking energy: -213.129 Base-Backbone interact. energy: -1.146 local terms energy: -229.822188 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -859.675971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.675971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.675971 (E_RNA) where: Base-Base interactions energy: -479.967 where: short stacking energy: -179.127 Base-Backbone interact. energy: 3.910 local terms energy: -230.618375 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -819.732270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.732270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.732270 (E_RNA) where: Base-Base interactions energy: -456.113 where: short stacking energy: -195.721 Base-Backbone interact. energy: -0.520 local terms energy: -210.099490 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -827.758452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.758452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.558452 (E_RNA) where: Base-Base interactions energy: -469.740 where: short stacking energy: -185.686 Base-Backbone interact. energy: -0.205 local terms energy: -197.613896 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: -160.200 (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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1142.249260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.249260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.249260 (E_RNA) where: Base-Base interactions energy: -688.343 where: short stacking energy: -264.334 Base-Backbone interact. energy: -0.188 local terms energy: -291.718755 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1122.712760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.712760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.312760 (E_RNA) where: Base-Base interactions energy: -674.694 where: short stacking energy: -263.412 Base-Backbone interact. energy: 1.372 local terms energy: -290.991498 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -72.535 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1089.331504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.331504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.731504 (E_RNA) where: Base-Base interactions energy: -643.959 where: short stacking energy: -254.452 Base-Backbone interact. energy: 1.689 local terms energy: -281.461590 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -70.194 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1039.375572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.375572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.175572 (E_RNA) where: Base-Base interactions energy: -607.394 where: short stacking energy: -240.143 Base-Backbone interact. energy: 6.078 local terms energy: -277.859854 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -992.642711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.642711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.842711 (E_RNA) where: Base-Base interactions energy: -551.963 where: short stacking energy: -226.378 Base-Backbone interact. energy: -1.347 local terms energy: -275.532908 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -960.098997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.098997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.098997 (E_RNA) where: Base-Base interactions energy: -552.111 where: short stacking energy: -226.646 Base-Backbone interact. energy: -1.338 local terms energy: -244.649654 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: -162.000 (S_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: 229 Temperature: 1.200000 Total energy: -895.270110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.270110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.670110 (E_RNA) where: Base-Base interactions energy: -514.457 where: short stacking energy: -202.106 Base-Backbone interact. energy: 1.027 local terms energy: -216.240183 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -863.623710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.623710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.223710 (E_RNA) where: Base-Base interactions energy: -469.749 where: short stacking energy: -201.054 Base-Backbone interact. energy: 0.909 local terms energy: -236.383860 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -58.341 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -826.111332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.111332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.311332 (E_RNA) where: Base-Base interactions energy: -462.283 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.601 local terms energy: -199.427418 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: -163.800 (S_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: 229 Temperature: 1.350000 Total energy: -832.511110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.511110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.111110 (E_RNA) where: Base-Base interactions energy: -467.199 where: short stacking energy: -187.704 Base-Backbone interact. energy: -0.640 local terms energy: -206.272065 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1150.190682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.190682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.390682 (E_RNA) where: Base-Base interactions energy: -688.213 where: short stacking energy: -257.492 Base-Backbone interact. energy: -0.150 local terms energy: -298.027150 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -72.848 Dist. restrs. and SS energy: -163.800 (S_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: 230 Temperature: 0.950000 Total energy: -1131.404136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.404136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.204136 (E_RNA) where: Base-Base interactions energy: -696.225 where: short stacking energy: -265.261 Base-Backbone interact. energy: -0.680 local terms energy: -274.298885 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: -160.200 (S_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: 230 Temperature: 1.000000 Total energy: -1104.231297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.231297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.031297 (E_RNA) where: Base-Base interactions energy: -647.952 where: short stacking energy: -255.321 Base-Backbone interact. energy: -2.339 local terms energy: -293.741129 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -82.878 Dist. restrs. and SS energy: -160.200 (S_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: 230 Temperature: 1.050000 Total energy: -1065.732106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.732106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.132106 (E_RNA) where: Base-Base interactions energy: -625.772 where: short stacking energy: -251.809 Base-Backbone interact. energy: -0.848 local terms energy: -273.512512 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -992.542527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.542527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.542527 (E_RNA) where: Base-Base interactions energy: -572.189 where: short stacking energy: -235.971 Base-Backbone interact. energy: -2.962 local terms energy: -255.391576 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -968.328167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.328167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.128167 (E_RNA) where: Base-Base interactions energy: -553.561 where: short stacking energy: -224.346 Base-Backbone interact. energy: -1.086 local terms energy: -253.481249 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: -160.200 (S_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: 230 Temperature: 1.200000 Total energy: -910.096653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.096653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.496653 (E_RNA) where: Base-Base interactions energy: -495.181 where: short stacking energy: -200.230 Base-Backbone interact. energy: -0.931 local terms energy: -248.385239 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -857.782019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.782019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.782019 (E_RNA) where: Base-Base interactions energy: -482.421 where: short stacking energy: -190.472 Base-Backbone interact. energy: -1.102 local terms energy: -212.259696 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -844.431354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.431354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.831354 (E_RNA) where: Base-Base interactions energy: -467.017 where: short stacking energy: -188.949 Base-Backbone interact. energy: -2.198 local terms energy: -209.616008 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -813.826083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.826083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.226083 (E_RNA) where: Base-Base interactions energy: -453.748 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.269 local terms energy: -212.209600 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1149.215941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.215941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.215941 (E_RNA) where: Base-Base interactions energy: -686.488 where: short stacking energy: -266.959 Base-Backbone interact. energy: 1.126 local terms energy: -301.854570 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -80.600 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1128.045349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.045349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.045349 (E_RNA) where: Base-Base interactions energy: -687.988 where: short stacking energy: -263.624 Base-Backbone interact. energy: -1.168 local terms energy: -276.890098 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1115.098145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.098145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.298145 (E_RNA) where: Base-Base interactions energy: -659.573 where: short stacking energy: -261.301 Base-Backbone interact. energy: 1.509 local terms energy: -293.233845 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1046.917170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.917170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.917170 (E_RNA) where: Base-Base interactions energy: -603.682 where: short stacking energy: -251.817 Base-Backbone interact. energy: -1.003 local terms energy: -280.232763 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -71.165 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1005.905318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.905318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.305318 (E_RNA) where: Base-Base interactions energy: -586.209 where: short stacking energy: -228.152 Base-Backbone interact. energy: -0.073 local terms energy: -254.023410 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -59.119 Dist. restrs. and SS energy: -165.600 (S_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: 231 Temperature: 1.150000 Total energy: -961.645625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.645625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.045625 (E_RNA) where: Base-Base interactions energy: -552.537 where: short stacking energy: -215.432 Base-Backbone interact. energy: 0.732 local terms energy: -244.240500 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -910.242213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.242213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.242213 (E_RNA) where: Base-Base interactions energy: -495.547 where: short stacking energy: -227.395 Base-Backbone interact. energy: -0.150 local terms energy: -252.545177 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -886.851598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.851598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.051598 (E_RNA) where: Base-Base interactions energy: -482.490 where: short stacking energy: -216.094 Base-Backbone interact. energy: -1.673 local terms energy: -238.888237 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -891.342730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.342730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.342730 (E_RNA) where: Base-Base interactions energy: -475.918 where: short stacking energy: -185.929 Base-Backbone interact. energy: -0.745 local terms energy: -252.679886 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -821.368608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.368608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.368608 (E_RNA) where: Base-Base interactions energy: -448.488 where: short stacking energy: -179.667 Base-Backbone interact. energy: -0.506 local terms energy: -219.374917 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1159.350073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.350073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.750073 (E_RNA) where: Base-Base interactions energy: -697.583 where: short stacking energy: -272.554 Base-Backbone interact. energy: -0.270 local terms energy: -295.896910 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -76.863 Dist. restrs. and SS energy: -165.600 (S_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: 232 Temperature: 0.950000 Total energy: -1093.738945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.738945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.538945 (E_RNA) where: Base-Base interactions energy: -666.206 where: short stacking energy: -255.845 Base-Backbone interact. energy: -1.519 local terms energy: -265.814686 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: -160.200 (S_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: 232 Temperature: 1.000000 Total energy: -1113.551765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.551765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.551765 (E_RNA) where: Base-Base interactions energy: -663.818 where: short stacking energy: -264.460 Base-Backbone interact. energy: 0.161 local terms energy: -287.895404 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -79.969 Dist. restrs. and SS energy: -162.000 (S_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: 232 Temperature: 1.050000 Total energy: -1027.468365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.468365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.268365 (E_RNA) where: Base-Base interactions energy: -595.008 where: short stacking energy: -247.920 Base-Backbone interact. energy: -1.193 local terms energy: -271.067475 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: -160.200 (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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1007.407571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.407571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.407571 (E_RNA) where: Base-Base interactions energy: -583.037 where: short stacking energy: -224.550 Base-Backbone interact. energy: -1.162 local terms energy: -261.207702 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -62.345 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -972.829629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.829629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.229629 (E_RNA) where: Base-Base interactions energy: -553.849 where: short stacking energy: -227.195 Base-Backbone interact. energy: -0.561 local terms energy: -252.819916 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -64.586 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -894.545128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.545128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.345128 (E_RNA) where: Base-Base interactions energy: -485.784 where: short stacking energy: -199.709 Base-Backbone interact. energy: -0.240 local terms energy: -248.321537 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -54.035 Dist. restrs. and SS energy: -160.200 (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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -851.517848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.517848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.317848 (E_RNA) where: Base-Base interactions energy: -482.761 where: short stacking energy: -200.596 Base-Backbone interact. energy: 0.917 local terms energy: -209.474329 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -843.407993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.407993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.207993 (E_RNA) where: Base-Base interactions energy: -467.337 where: short stacking energy: -186.645 Base-Backbone interact. energy: 0.923 local terms energy: -216.794187 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -825.947695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.947695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.747695 (E_RNA) where: Base-Base interactions energy: -459.891 where: short stacking energy: -180.375 Base-Backbone interact. energy: 0.816 local terms energy: -206.673243 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1156.977967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.977967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.177967 (E_RNA) where: Base-Base interactions energy: -708.133 where: short stacking energy: -277.207 Base-Backbone interact. energy: 0.585 local terms energy: -285.629776 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: -163.800 (S_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: 233 Temperature: 0.950000 Total energy: -1124.362582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.362582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.762582 (E_RNA) where: Base-Base interactions energy: -686.817 where: short stacking energy: -262.603 Base-Backbone interact. energy: -1.571 local terms energy: -270.375479 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -65.965 Dist. restrs. and SS energy: -165.600 (S_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: 233 Temperature: 1.000000 Total energy: -1098.404070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.404070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.404070 (E_RNA) where: Base-Base interactions energy: -654.420 where: short stacking energy: -257.789 Base-Backbone interact. energy: 0.508 local terms energy: -282.492085 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: -162.000 (S_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: 233 Temperature: 1.050000 Total energy: -1036.638633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.638633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.638633 (E_RNA) where: Base-Base interactions energy: -599.405 where: short stacking energy: -243.901 Base-Backbone interact. energy: 0.665 local terms energy: -275.898267 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -73.311 Dist. restrs. and SS energy: -162.000 (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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -969.521908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.521908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.721908 (E_RNA) where: Base-Base interactions energy: -550.752 where: short stacking energy: -218.258 Base-Backbone interact. energy: -0.912 local terms energy: -254.057135 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -956.337728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.337728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.737728 (E_RNA) where: Base-Base interactions energy: -553.944 where: short stacking energy: -235.064 Base-Backbone interact. energy: 3.429 local terms energy: -240.222484 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -887.814136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.814136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.014136 (E_RNA) where: Base-Base interactions energy: -500.823 where: short stacking energy: -206.533 Base-Backbone interact. energy: -0.735 local terms energy: -222.456652 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -874.269475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.269475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.069475 (E_RNA) where: Base-Base interactions energy: -489.286 where: short stacking energy: -193.682 Base-Backbone interact. energy: 2.559 local terms energy: -236.342797 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. 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: -860.113699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.113699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.313699 (E_RNA) where: Base-Base interactions energy: -483.642 where: short stacking energy: -179.373 Base-Backbone interact. energy: 0.615 local terms energy: -213.287060 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -855.955604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.955604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.155604 (E_RNA) where: Base-Base interactions energy: -473.673 where: short stacking energy: -173.443 Base-Backbone interact. energy: -1.073 local terms energy: -217.410096 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1153.810587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.810587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.810587 (E_RNA) where: Base-Base interactions energy: -690.601 where: short stacking energy: -265.410 Base-Backbone interact. energy: -1.784 local terms energy: -299.425376 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -69.957 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -77.800 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1116.596635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.596635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.796635 (E_RNA) where: Base-Base interactions energy: -683.426 where: short stacking energy: -259.768 Base-Backbone interact. energy: 1.135 local terms energy: -270.506049 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1067.749378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.749378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.949378 (E_RNA) where: Base-Base interactions energy: -626.822 where: short stacking energy: -241.121 Base-Backbone interact. energy: -1.947 local terms energy: -275.180461 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1039.760665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.760665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.160665 (E_RNA) where: Base-Base interactions energy: -603.355 where: short stacking energy: -242.164 Base-Backbone interact. energy: -0.771 local terms energy: -270.034326 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -986.126042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.126042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.526042 (E_RNA) where: Base-Base interactions energy: -584.667 where: short stacking energy: -227.471 Base-Backbone interact. energy: -0.055 local terms energy: -235.803787 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -963.682809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.682809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.082809 (E_RNA) where: Base-Base interactions energy: -562.113 where: short stacking energy: -216.099 Base-Backbone interact. energy: -1.476 local terms energy: -243.494041 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -889.664979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.664979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.064979 (E_RNA) where: Base-Base interactions energy: -489.329 where: short stacking energy: -191.003 Base-Backbone interact. energy: -1.111 local terms energy: -233.624852 where: bonds (distance) C4'-P energy: -60.265 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -839.707663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.707663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.107663 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -197.022 Base-Backbone interact. energy: 2.809 local terms energy: -240.015807 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -877.406057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.406057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.406057 (E_RNA) where: Base-Base interactions energy: -492.957 where: short stacking energy: -190.380 Base-Backbone interact. energy: 1.865 local terms energy: -224.313872 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -814.915483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.915483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.715483 (E_RNA) where: Base-Base interactions energy: -447.593 where: short stacking energy: -165.165 Base-Backbone interact. energy: 1.702 local terms energy: -208.824742 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1157.556104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.556104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.756104 (E_RNA) where: Base-Base interactions energy: -700.407 where: short stacking energy: -284.600 Base-Backbone interact. energy: 2.493 local terms energy: -295.842596 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -73.372 Dist. restrs. and SS energy: -163.800 (S_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: 235 Temperature: 0.950000 Total energy: -1130.447209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.447209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.647209 (E_RNA) where: Base-Base interactions energy: -686.844 where: short stacking energy: -256.230 Base-Backbone interact. energy: -0.437 local terms energy: -279.366547 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -66.959 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1071.436867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.436867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.836867 (E_RNA) where: Base-Base interactions energy: -619.456 where: short stacking energy: -250.244 Base-Backbone interact. energy: 0.264 local terms energy: -286.645702 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -61.841 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -76.597 Dist. restrs. and SS energy: -165.600 (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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1018.448037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.448037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.848037 (E_RNA) where: Base-Base interactions energy: -572.227 where: short stacking energy: -228.718 Base-Backbone interact. energy: -0.731 local terms energy: -279.889457 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -961.011636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.011636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.211636 (E_RNA) where: Base-Base interactions energy: -548.009 where: short stacking energy: -228.739 Base-Backbone interact. energy: -1.888 local terms energy: -247.314280 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -964.189360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.189360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.389360 (E_RNA) where: Base-Base interactions energy: -543.265 where: short stacking energy: -214.741 Base-Backbone interact. energy: -1.752 local terms energy: -255.372139 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -58.859 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: -163.800 (S_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: 235 Temperature: 1.200000 Total energy: -916.335796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.335796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.335796 (E_RNA) where: Base-Base interactions energy: -518.779 where: short stacking energy: -203.557 Base-Backbone interact. energy: 0.795 local terms energy: -236.351926 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: -162.000 (S_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: 235 Temperature: 1.250000 Total energy: -880.696844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.696844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.496844 (E_RNA) where: Base-Base interactions energy: -493.437 where: short stacking energy: -202.449 Base-Backbone interact. energy: -1.260 local terms energy: -225.800760 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -875.958541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.958541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.358541 (E_RNA) where: Base-Base interactions energy: -497.765 where: short stacking energy: -187.925 Base-Backbone interact. energy: 3.869 local terms energy: -216.462943 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: -165.600 (S_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: 235 Temperature: 1.350000 Total energy: -830.496434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.496434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.296434 (E_RNA) where: Base-Base interactions energy: -454.668 where: short stacking energy: -174.988 Base-Backbone interact. energy: -1.562 local terms energy: -214.066186 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1128.018818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.018818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.218818 (E_RNA) where: Base-Base interactions energy: -679.777 where: short stacking energy: -256.063 Base-Backbone interact. energy: -1.949 local terms energy: -282.492769 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -64.046 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: -163.800 (S_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: 236 Temperature: 0.950000 Total energy: -1147.679089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.679089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.679089 (E_RNA) where: Base-Base interactions energy: -706.426 where: short stacking energy: -255.709 Base-Backbone interact. energy: -1.904 local terms energy: -277.349378 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1059.549000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.549000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.549000 (E_RNA) where: Base-Base interactions energy: -612.782 where: short stacking energy: -262.428 Base-Backbone interact. energy: -1.239 local terms energy: -283.528464 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -73.758 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1043.594772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.594772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.794772 (E_RNA) where: Base-Base interactions energy: -612.574 where: short stacking energy: -234.517 Base-Backbone interact. energy: -0.826 local terms energy: -266.394917 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -64.339 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -981.937077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.937077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.737077 (E_RNA) where: Base-Base interactions energy: -560.562 where: short stacking energy: -228.993 Base-Backbone interact. energy: -0.438 local terms energy: -260.736618 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: -160.200 (S_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: 236 Temperature: 1.150000 Total energy: -971.813257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.813257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.813257 (E_RNA) where: Base-Base interactions energy: -575.387 where: short stacking energy: -223.383 Base-Backbone interact. energy: 2.309 local terms energy: -236.735916 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: -162.000 (S_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: 236 Temperature: 1.200000 Total energy: -919.500433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.500433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.700433 (E_RNA) where: Base-Base interactions energy: -500.083 where: short stacking energy: -211.637 Base-Backbone interact. energy: -2.579 local terms energy: -253.038639 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -878.151099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.151099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.751099 (E_RNA) where: Base-Base interactions energy: -507.858 where: short stacking energy: -212.315 Base-Backbone interact. energy: -0.918 local terms energy: -219.974938 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -858.184983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.184983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.184983 (E_RNA) where: Base-Base interactions energy: -478.330 where: short stacking energy: -187.023 Base-Backbone interact. energy: -0.466 local terms energy: -226.388677 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -858.742790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.742790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.542790 (E_RNA) where: Base-Base interactions energy: -490.732 where: short stacking energy: -197.939 Base-Backbone interact. energy: -1.132 local terms energy: -206.678641 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1130.174041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.174041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.374041 (E_RNA) where: Base-Base interactions energy: -671.476 where: short stacking energy: -261.675 Base-Backbone interact. energy: -0.541 local terms energy: -294.357410 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -68.561 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -71.644 Dist. restrs. and SS energy: -163.800 (S_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: 237 Temperature: 0.950000 Total energy: -1118.557509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.557509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.757509 (E_RNA) where: Base-Base interactions energy: -679.679 where: short stacking energy: -241.208 Base-Backbone interact. energy: -0.437 local terms energy: -274.641515 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1074.067589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.067589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.467589 (E_RNA) where: Base-Base interactions energy: -634.780 where: short stacking energy: -263.509 Base-Backbone interact. energy: -1.834 local terms energy: -271.854096 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: -165.600 (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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1077.387548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.387548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.387548 (E_RNA) where: Base-Base interactions energy: -622.956 where: short stacking energy: -264.261 Base-Backbone interact. energy: -1.721 local terms energy: -290.710242 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -81.773 Dist. restrs. and SS energy: -162.000 (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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -985.261694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.261694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.661694 (E_RNA) where: Base-Base interactions energy: -579.827 where: short stacking energy: -241.546 Base-Backbone interact. energy: -1.872 local terms energy: -237.963341 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: -165.600 (S_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: 237 Temperature: 1.150000 Total energy: -949.111417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.111417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.511417 (E_RNA) where: Base-Base interactions energy: -545.842 where: short stacking energy: -205.675 Base-Backbone interact. energy: 0.119 local terms energy: -237.788465 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -889.664806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.664806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.864806 (E_RNA) where: Base-Base interactions energy: -503.271 where: short stacking energy: -209.749 Base-Backbone interact. energy: 2.915 local terms energy: -225.508478 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -900.911172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.911172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.911172 (E_RNA) where: Base-Base interactions energy: -516.899 where: short stacking energy: -198.888 Base-Backbone interact. energy: 0.653 local terms energy: -222.664965 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -869.909334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.909334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.109334 (E_RNA) where: Base-Base interactions energy: -492.132 where: short stacking energy: -194.148 Base-Backbone interact. energy: 2.461 local terms energy: -216.437932 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -830.183372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.183372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.383372 (E_RNA) where: Base-Base interactions energy: -458.134 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.536 local terms energy: -207.713040 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1128.759644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.759644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.759644 (E_RNA) where: Base-Base interactions energy: -683.373 where: short stacking energy: -264.644 Base-Backbone interact. energy: -0.010 local terms energy: -283.376324 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: -162.000 (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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1101.387560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.387560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.787560 (E_RNA) where: Base-Base interactions energy: -676.013 where: short stacking energy: -260.459 Base-Backbone interact. energy: 3.970 local terms energy: -263.745283 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -165.600 (S_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: 238 Temperature: 1.000000 Total energy: -1091.797542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.797542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.997542 (E_RNA) where: Base-Base interactions energy: -652.182 where: short stacking energy: -260.996 Base-Backbone interact. energy: 2.396 local terms energy: -278.211513 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -78.579 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1049.926280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.926280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.126280 (E_RNA) where: Base-Base interactions energy: -603.939 where: short stacking energy: -236.798 Base-Backbone interact. energy: -0.954 local terms energy: -281.233290 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -995.879825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.879825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.279825 (E_RNA) where: Base-Base interactions energy: -562.997 where: short stacking energy: -226.860 Base-Backbone interact. energy: 0.887 local terms energy: -268.170099 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: -165.600 (S_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: 238 Temperature: 1.150000 Total energy: -936.896110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.896110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.696110 (E_RNA) where: Base-Base interactions energy: -522.380 where: short stacking energy: -223.969 Base-Backbone interact. energy: -1.041 local terms energy: -253.274875 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: -160.200 (S_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: 238 Temperature: 1.200000 Total energy: -904.927896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.927896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.927896 (E_RNA) where: Base-Base interactions energy: -511.255 where: short stacking energy: -208.607 Base-Backbone interact. energy: 1.526 local terms energy: -233.198718 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: -162.000 (S_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: 238 Temperature: 1.250000 Total energy: -873.563631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.563631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.963631 (E_RNA) where: Base-Base interactions energy: -480.510 where: short stacking energy: -183.125 Base-Backbone interact. energy: 1.938 local terms energy: -238.392308 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -870.778219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.778219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.578219 (E_RNA) where: Base-Base interactions energy: -489.859 where: short stacking energy: -195.776 Base-Backbone interact. energy: 0.574 local terms energy: -221.292498 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -820.124474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.124474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.924474 (E_RNA) where: Base-Base interactions energy: -468.267 where: short stacking energy: -177.448 Base-Backbone interact. energy: 6.191 local terms energy: -197.848232 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1125.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.193371 (E_RNA) where: Base-Base interactions energy: -671.555 where: short stacking energy: -271.882 Base-Backbone interact. energy: -2.124 local terms energy: -288.514281 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -163.800 (S_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: 239 Temperature: 0.950000 Total energy: -1119.379427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.379427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.779427 (E_RNA) where: Base-Base interactions energy: -668.121 where: short stacking energy: -272.140 Base-Backbone interact. energy: -0.759 local terms energy: -284.899569 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: -165.600 (S_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: -1113.207948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.207948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.407948 (E_RNA) where: Base-Base interactions energy: -680.064 where: short stacking energy: -257.075 Base-Backbone interact. energy: -1.837 local terms energy: -267.506637 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -995.297141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.297141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.497141 (E_RNA) where: Base-Base interactions energy: -558.443 where: short stacking energy: -230.095 Base-Backbone interact. energy: 1.108 local terms energy: -274.162037 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: -163.800 (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: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -995.211516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.211516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.011516 (E_RNA) where: Base-Base interactions energy: -582.722 where: short stacking energy: -215.993 Base-Backbone interact. energy: -0.253 local terms energy: -252.036328 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: -160.200 (S_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: -907.325255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.325255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.725255 (E_RNA) where: Base-Base interactions energy: -513.913 where: short stacking energy: -209.641 Base-Backbone interact. energy: 0.479 local terms energy: -228.291978 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: -165.600 (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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -935.915281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.915281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.915281 (E_RNA) where: Base-Base interactions energy: -525.402 where: short stacking energy: -232.258 Base-Backbone interact. energy: 0.313 local terms energy: -248.826049 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -63.212 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -842.685701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.685701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.085701 (E_RNA) where: Base-Base interactions energy: -461.389 where: short stacking energy: -188.475 Base-Backbone interact. energy: -0.855 local terms energy: -223.841936 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -851.747985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.747985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.547985 (E_RNA) where: Base-Base interactions energy: -466.348 where: short stacking energy: -181.287 Base-Backbone interact. energy: -0.721 local terms energy: -224.479676 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -838.713472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.713472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.713472 (E_RNA) where: Base-Base interactions energy: -471.753 where: short stacking energy: -185.108 Base-Backbone interact. energy: -0.796 local terms energy: -204.164300 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: -162.000 (S_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: 240 Temperature: 0.900000 Total energy: -1128.487090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.487090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.487090 (E_RNA) where: Base-Base interactions energy: -672.518 where: short stacking energy: -263.982 Base-Backbone interact. energy: -1.806 local terms energy: -292.163086 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -74.932 Dist. restrs. and SS energy: -162.000 (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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1140.784255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.784255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.184255 (E_RNA) where: Base-Base interactions energy: -676.829 where: short stacking energy: -261.617 Base-Backbone interact. energy: -1.463 local terms energy: -296.892065 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -74.270 Dist. restrs. and SS energy: -165.600 (S_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: -1097.900731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.900731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.700731 (E_RNA) where: Base-Base interactions energy: -670.722 where: short stacking energy: -238.372 Base-Backbone interact. energy: 0.653 local terms energy: -267.631956 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -64.839 Dist. restrs. and SS energy: -160.200 (S_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: 240 Temperature: 1.050000 Total energy: -986.383235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.383235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.183235 (E_RNA) where: Base-Base interactions energy: -556.563 where: short stacking energy: -220.844 Base-Backbone interact. energy: -0.183 local terms energy: -269.437371 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -997.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.122020 (E_RNA) where: Base-Base interactions energy: -581.460 where: short stacking energy: -224.034 Base-Backbone interact. energy: -0.005 local terms energy: -253.657204 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -934.884439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.884439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.884439 (E_RNA) where: Base-Base interactions energy: -520.476 where: short stacking energy: -225.773 Base-Backbone interact. energy: 0.476 local terms energy: -252.884045 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: -162.000 (S_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: 240 Temperature: 1.200000 Total energy: -932.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.282172 (E_RNA) where: Base-Base interactions energy: -514.134 where: short stacking energy: -205.052 Base-Backbone interact. energy: 0.626 local terms energy: -262.773873 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -60.472 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -881.705571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.705571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.105571 (E_RNA) where: Base-Base interactions energy: -477.993 where: short stacking energy: -202.334 Base-Backbone interact. energy: 0.411 local terms energy: -238.523741 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -840.512092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.512092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.912092 (E_RNA) where: Base-Base interactions energy: -458.356 where: short stacking energy: -181.271 Base-Backbone interact. energy: -0.429 local terms energy: -216.127843 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -830.421746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.421746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.821746 (E_RNA) where: Base-Base interactions energy: -459.864 where: short stacking energy: -173.312 Base-Backbone interact. energy: -1.282 local terms energy: -203.675392 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: -165.600 (S_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: 241 Temperature: 0.900000 Total energy: -1144.812743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.812743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.012743 (E_RNA) where: Base-Base interactions energy: -681.701 where: short stacking energy: -269.972 Base-Backbone interact. energy: -0.609 local terms energy: -298.702601 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1123.084537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.084537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.884537 (E_RNA) where: Base-Base interactions energy: -678.216 where: short stacking energy: -258.142 Base-Backbone interact. energy: -2.789 local terms energy: -281.879183 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -58.871 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: -160.200 (S_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: -1100.175097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.175097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.375097 (E_RNA) where: Base-Base interactions energy: -660.059 where: short stacking energy: -238.936 Base-Backbone interact. energy: -0.772 local terms energy: -275.543488 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: -163.800 (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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -997.653009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.653009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.453009 (E_RNA) where: Base-Base interactions energy: -548.879 where: short stacking energy: -228.053 Base-Backbone interact. energy: -0.499 local terms energy: -288.075722 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: -160.200 (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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -976.815435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.815435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.215435 (E_RNA) where: Base-Base interactions energy: -558.631 where: short stacking energy: -235.849 Base-Backbone interact. energy: 0.363 local terms energy: -252.947747 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: -165.600 (S_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: 241 Temperature: 1.150000 Total energy: -953.653902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.653902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.453902 (E_RNA) where: Base-Base interactions energy: -549.026 where: short stacking energy: -218.393 Base-Backbone interact. energy: -1.163 local terms energy: -243.265310 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: -160.200 (S_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: 241 Temperature: 1.200000 Total energy: -930.921241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.921241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.321241 (E_RNA) where: Base-Base interactions energy: -523.037 where: short stacking energy: -212.959 Base-Backbone interact. energy: 0.451 local terms energy: -251.734754 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -858.436824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.436824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.036824 (E_RNA) where: Base-Base interactions energy: -497.559 where: short stacking energy: -204.800 Base-Backbone interact. energy: -1.008 local terms energy: -201.470325 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -844.981879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.981879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.781879 (E_RNA) where: Base-Base interactions energy: -465.974 where: short stacking energy: -185.644 Base-Backbone interact. energy: -0.232 local terms energy: -218.576036 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -823.975484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.975484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.775484 (E_RNA) where: Base-Base interactions energy: -464.190 where: short stacking energy: -193.212 Base-Backbone interact. energy: -0.583 local terms energy: -199.001991 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1134.806073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.806073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.206073 (E_RNA) where: Base-Base interactions energy: -682.205 where: short stacking energy: -260.746 Base-Backbone interact. energy: -1.394 local terms energy: -285.606496 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: -165.600 (S_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: 242 Temperature: 0.950000 Total energy: -1161.568109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.568109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.968109 (E_RNA) where: Base-Base interactions energy: -699.337 where: short stacking energy: -266.772 Base-Backbone interact. energy: -0.798 local terms energy: -295.832666 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -66.047 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: -165.600 (S_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: -1097.167384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.167384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.567384 (E_RNA) where: Base-Base interactions energy: -662.156 where: short stacking energy: -262.042 Base-Backbone interact. energy: 0.568 local terms energy: -269.979421 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: -165.600 (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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1002.084418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.084418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.284418 (E_RNA) where: Base-Base interactions energy: -551.693 where: short stacking energy: -245.367 Base-Backbone interact. energy: -1.146 local terms energy: -285.444623 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: -163.800 (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: 242 Temperature: 1.100000 Total energy: -966.159436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.159436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.759436 (E_RNA) where: Base-Base interactions energy: -559.783 where: short stacking energy: -217.559 Base-Backbone interact. energy: -1.231 local terms energy: -246.744753 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: -158.400 (S_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: 242 Temperature: 1.150000 Total energy: -949.816610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.816610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.616610 (E_RNA) where: Base-Base interactions energy: -552.486 where: short stacking energy: -217.393 Base-Backbone interact. energy: -0.985 local terms energy: -236.145722 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: -160.200 (S_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: 242 Temperature: 1.200000 Total energy: -904.548855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.548855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.548855 (E_RNA) where: Base-Base interactions energy: -520.232 where: short stacking energy: -219.254 Base-Backbone interact. energy: -2.183 local terms energy: -220.133562 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -899.656920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.656920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.456920 (E_RNA) where: Base-Base interactions energy: -503.134 where: short stacking energy: -218.827 Base-Backbone interact. energy: -1.670 local terms energy: -243.652945 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -854.740006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.740006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.140006 (E_RNA) where: Base-Base interactions energy: -478.922 where: short stacking energy: -185.398 Base-Backbone interact. energy: 2.445 local terms energy: -212.662937 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: -165.600 (S_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: -811.354748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.354748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.354748 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -173.541 Base-Backbone interact. energy: -1.673 local terms energy: -219.478376 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1114.766872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.766872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.766872 (E_RNA) where: Base-Base interactions energy: -660.539 where: short stacking energy: -264.032 Base-Backbone interact. energy: 2.103 local terms energy: -294.331582 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -71.816 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1132.435886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.435886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.835886 (E_RNA) where: Base-Base interactions energy: -688.054 where: short stacking energy: -262.835 Base-Backbone interact. energy: -2.136 local terms energy: -276.646241 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -72.766 Dist. restrs. and SS energy: -165.600 (S_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: -1078.399034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.399034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.799034 (E_RNA) where: Base-Base interactions energy: -652.612 where: short stacking energy: -244.600 Base-Backbone interact. energy: -1.656 local terms energy: -258.531503 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: -165.600 (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: 243 Temperature: 1.050000 Total energy: -995.669990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.669990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.069990 (E_RNA) where: Base-Base interactions energy: -577.470 where: short stacking energy: -230.811 Base-Backbone interact. energy: -1.290 local terms energy: -251.309564 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -57.821 Dist. restrs. and SS energy: -165.600 (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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1001.161691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.161691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.161691 (E_RNA) where: Base-Base interactions energy: -583.865 where: short stacking energy: -251.229 Base-Backbone interact. energy: 2.581 local terms energy: -257.877470 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -72.898 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -926.922346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.922346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.922346 (E_RNA) where: Base-Base interactions energy: -524.063 where: short stacking energy: -219.540 Base-Backbone interact. energy: 2.088 local terms energy: -242.946992 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -948.381982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.381982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.381982 (E_RNA) where: Base-Base interactions energy: -521.802 where: short stacking energy: -198.242 Base-Backbone interact. energy: 0.158 local terms energy: -264.737949 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -890.904710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.904710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.104710 (E_RNA) where: Base-Base interactions energy: -487.952 where: short stacking energy: -197.138 Base-Backbone interact. energy: -0.706 local terms energy: -238.446571 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -862.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.646255 (E_RNA) where: Base-Base interactions energy: -482.488 where: short stacking energy: -198.491 Base-Backbone interact. energy: 2.014 local terms energy: -222.171812 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -800.722087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.722087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.122087 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -175.456 Base-Backbone interact. energy: 1.335 local terms energy: -216.737423 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: -147.600 (S_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: 244 Temperature: 0.900000 Total energy: -1161.535976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.535976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.735976 (E_RNA) where: Base-Base interactions energy: -683.084 where: short stacking energy: -273.802 Base-Backbone interact. energy: -0.970 local terms energy: -313.682481 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -77.054 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1092.879716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.879716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.079716 (E_RNA) where: Base-Base interactions energy: -639.139 where: short stacking energy: -267.542 Base-Backbone interact. energy: -0.002 local terms energy: -289.938261 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1071.295620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.295620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.695620 (E_RNA) where: Base-Base interactions energy: -628.422 where: short stacking energy: -231.724 Base-Backbone interact. energy: -0.683 local terms energy: -276.590422 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -68.951 Dist. restrs. and SS energy: -165.600 (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: 244 Temperature: 1.050000 Total energy: -992.211522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.211522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.211522 (E_RNA) where: Base-Base interactions energy: -553.193 where: short stacking energy: -227.700 Base-Backbone interact. energy: -3.647 local terms energy: -273.371583 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: -162.000 (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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -967.596558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.596558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.796558 (E_RNA) where: Base-Base interactions energy: -561.941 where: short stacking energy: -236.475 Base-Backbone interact. energy: 3.791 local terms energy: -245.645946 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -958.556353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.556353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.756353 (E_RNA) where: Base-Base interactions energy: -540.818 where: short stacking energy: -220.044 Base-Backbone interact. energy: 1.049 local terms energy: -254.987806 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -912.544468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.544468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.544468 (E_RNA) where: Base-Base interactions energy: -508.981 where: short stacking energy: -224.465 Base-Backbone interact. energy: -0.716 local terms energy: -240.848005 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -864.969118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.969118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.969118 (E_RNA) where: Base-Base interactions energy: -476.323 where: short stacking energy: -196.110 Base-Backbone interact. energy: -0.667 local terms energy: -225.978968 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -879.978837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.978837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.978837 (E_RNA) where: Base-Base interactions energy: -482.586 where: short stacking energy: -196.875 Base-Backbone interact. energy: -0.144 local terms energy: -235.249168 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -834.693716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.693716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.093716 (E_RNA) where: Base-Base interactions energy: -453.891 where: short stacking energy: -181.611 Base-Backbone interact. energy: -1.182 local terms energy: -223.021059 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: -156.600 (S_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: 245 Temperature: 0.900000 Total energy: -1143.412304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.412304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.612304 (E_RNA) where: Base-Base interactions energy: -695.727 where: short stacking energy: -259.293 Base-Backbone interact. energy: -0.151 local terms energy: -283.734074 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: -163.800 (S_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: 245 Temperature: 0.950000 Total energy: -1099.642450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.642450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.842450 (E_RNA) where: Base-Base interactions energy: -673.318 where: short stacking energy: -260.875 Base-Backbone interact. energy: -2.454 local terms energy: -260.069990 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1084.610559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.610559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.010559 (E_RNA) where: Base-Base interactions energy: -638.967 where: short stacking energy: -260.639 Base-Backbone interact. energy: -1.837 local terms energy: -278.206523 where: bonds (distance) C4'-P energy: -60.425 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: -165.600 (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: 245 Temperature: 1.050000 Total energy: -995.651044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.651044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.051044 (E_RNA) where: Base-Base interactions energy: -555.987 where: short stacking energy: -240.332 Base-Backbone interact. energy: 0.645 local terms energy: -274.708243 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: -165.600 (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: 245 Temperature: 1.100000 Total energy: -941.973562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.973562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.373562 (E_RNA) where: Base-Base interactions energy: -519.970 where: short stacking energy: -225.737 Base-Backbone interact. energy: 0.460 local terms energy: -256.863411 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -950.292608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.292608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.292608 (E_RNA) where: Base-Base interactions energy: -548.547 where: short stacking energy: -212.125 Base-Backbone interact. energy: -0.785 local terms energy: -238.960795 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -897.263575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.263575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.463575 (E_RNA) where: Base-Base interactions energy: -512.405 where: short stacking energy: -219.359 Base-Backbone interact. energy: -0.586 local terms energy: -229.472531 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -918.490860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.490860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.890860 (E_RNA) where: Base-Base interactions energy: -521.913 where: short stacking energy: -211.059 Base-Backbone interact. energy: 0.354 local terms energy: -240.331878 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -854.064901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.064901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.664901 (E_RNA) where: Base-Base interactions energy: -482.746 where: short stacking energy: -200.152 Base-Backbone interact. energy: 0.797 local terms energy: -213.715471 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -815.194481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.194481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.594481 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.803 local terms energy: -214.316520 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: -156.600 (S_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: 246 Temperature: 0.900000 Total energy: -1126.848170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.848170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.248170 (E_RNA) where: Base-Base interactions energy: -687.229 where: short stacking energy: -255.476 Base-Backbone interact. energy: 3.616 local terms energy: -277.635619 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: -165.600 (S_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: 246 Temperature: 0.950000 Total energy: -1122.710031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.710031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.710031 (E_RNA) where: Base-Base interactions energy: -649.913 where: short stacking energy: -267.420 Base-Backbone interact. energy: -0.177 local terms energy: -310.620304 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1118.875445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.875445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.275445 (E_RNA) where: Base-Base interactions energy: -684.470 where: short stacking energy: -250.418 Base-Backbone interact. energy: -1.450 local terms energy: -267.355576 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: -165.600 (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: 246 Temperature: 1.050000 Total energy: -1019.504039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.504039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.304039 (E_RNA) where: Base-Base interactions energy: -582.546 where: short stacking energy: -240.128 Base-Backbone interact. energy: 0.084 local terms energy: -276.842244 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: -160.200 (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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -966.905223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.905223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.105223 (E_RNA) where: Base-Base interactions energy: -552.101 where: short stacking energy: -215.871 Base-Backbone interact. energy: -0.936 local terms energy: -250.068271 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -973.814862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.814862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.014862 (E_RNA) where: Base-Base interactions energy: -564.831 where: short stacking energy: -229.177 Base-Backbone interact. energy: -0.315 local terms energy: -244.868824 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -56.420 Dist. restrs. and SS energy: -163.800 (S_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: 246 Temperature: 1.200000 Total energy: -958.428849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.428849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.428849 (E_RNA) where: Base-Base interactions energy: -535.290 where: short stacking energy: -205.345 Base-Backbone interact. energy: 0.576 local terms energy: -261.714484 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -59.749 Dist. restrs. and SS energy: -162.000 (S_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: 246 Temperature: 1.250000 Total energy: -873.774717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.774717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.574717 (E_RNA) where: Base-Base interactions energy: -468.404 where: short stacking energy: -199.836 Base-Backbone interact. energy: -0.985 local terms energy: -253.185819 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -858.951354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.951354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.751354 (E_RNA) where: Base-Base interactions energy: -466.448 where: short stacking energy: -181.106 Base-Backbone interact. energy: -1.996 local terms energy: -230.306961 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -824.196325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.196325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.396325 (E_RNA) where: Base-Base interactions energy: -468.189 where: short stacking energy: -194.967 Base-Backbone interact. energy: 0.341 local terms energy: -192.549163 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1141.845005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.845005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.245005 (E_RNA) where: Base-Base interactions energy: -691.680 where: short stacking energy: -259.038 Base-Backbone interact. energy: -2.656 local terms energy: -281.908820 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -67.927 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1095.122716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.122716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.322716 (E_RNA) where: Base-Base interactions energy: -654.103 where: short stacking energy: -248.280 Base-Backbone interact. energy: -1.102 local terms energy: -276.117764 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -71.434 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1109.211208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.211208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.211208 (E_RNA) where: Base-Base interactions energy: -666.090 where: short stacking energy: -260.389 Base-Backbone interact. energy: 0.359 local terms energy: -281.480550 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -77.372 Dist. restrs. and SS energy: -162.000 (S_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: 247 Temperature: 1.050000 Total energy: -1024.572056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.572056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.172056 (E_RNA) where: Base-Base interactions energy: -588.477 where: short stacking energy: -252.871 Base-Backbone interact. energy: 0.178 local terms energy: -277.873553 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -158.400 (S_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: 247 Temperature: 1.100000 Total energy: -973.818660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.818660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.018660 (E_RNA) where: Base-Base interactions energy: -549.346 where: short stacking energy: -229.376 Base-Backbone interact. energy: -0.243 local terms energy: -260.429443 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -971.553448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.553448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.353448 (E_RNA) where: Base-Base interactions energy: -568.301 where: short stacking energy: -235.306 Base-Backbone interact. energy: -0.499 local terms energy: -242.553460 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: -160.200 (S_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: 247 Temperature: 1.200000 Total energy: -917.041218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.041218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.441218 (E_RNA) where: Base-Base interactions energy: -529.637 where: short stacking energy: -215.281 Base-Backbone interact. energy: -0.937 local terms energy: -220.866589 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -907.293786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.293786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.093786 (E_RNA) where: Base-Base interactions energy: -505.288 where: short stacking energy: -217.234 Base-Backbone interact. energy: -0.882 local terms energy: -240.923359 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -66.366 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -855.889359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.889359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.289359 (E_RNA) where: Base-Base interactions energy: -472.859 where: short stacking energy: -196.991 Base-Backbone interact. energy: -3.202 local terms energy: -214.228286 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: -165.600 (S_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: -807.261130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.261130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.861130 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -174.400 Base-Backbone interact. energy: 1.250 local terms energy: -209.991871 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -158.400 (S_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: 248 Temperature: 0.900000 Total energy: -1140.558972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.558972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.758972 (E_RNA) where: Base-Base interactions energy: -688.680 where: short stacking energy: -265.331 Base-Backbone interact. energy: -2.051 local terms energy: -286.027808 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1087.813215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.813215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.013215 (E_RNA) where: Base-Base interactions energy: -649.906 where: short stacking energy: -241.529 Base-Backbone interact. energy: -0.666 local terms energy: -273.440792 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1098.584157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.584157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.584157 (E_RNA) where: Base-Base interactions energy: -657.385 where: short stacking energy: -264.490 Base-Backbone interact. energy: -2.674 local terms energy: -276.524473 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -77.967 Dist. restrs. and SS energy: -162.000 (S_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: 248 Temperature: 1.050000 Total energy: -994.929471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.929471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.129471 (E_RNA) where: Base-Base interactions energy: -566.937 where: short stacking energy: -245.472 Base-Backbone interact. energy: 1.499 local terms energy: -265.691287 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1007.813489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.813489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.013489 (E_RNA) where: Base-Base interactions energy: -572.160 where: short stacking energy: -234.634 Base-Backbone interact. energy: -0.819 local terms energy: -271.034343 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -46.454 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -945.623665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.623665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.423665 (E_RNA) where: Base-Base interactions energy: -526.494 where: short stacking energy: -223.224 Base-Backbone interact. energy: -0.293 local terms energy: -258.636905 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -950.679158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.679158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.079158 (E_RNA) where: Base-Base interactions energy: -525.442 where: short stacking energy: -232.120 Base-Backbone interact. energy: -0.595 local terms energy: -259.042805 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -68.453 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -915.073315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.073315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.273315 (E_RNA) where: Base-Base interactions energy: -509.015 where: short stacking energy: -212.169 Base-Backbone interact. energy: -1.238 local terms energy: -241.020228 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -43.661 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -849.687393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.687393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.687393 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.159 local terms energy: -243.818332 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -810.269919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.269919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.269919 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -176.724 Base-Backbone interact. energy: -0.707 local terms energy: -213.572211 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: -162.000 (S_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: 249 Temperature: 0.900000 Total energy: -1132.992584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.992584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.992584 (E_RNA) where: Base-Base interactions energy: -694.718 where: short stacking energy: -259.213 Base-Backbone interact. energy: 2.675 local terms energy: -278.949940 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1102.364639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.364639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.764639 (E_RNA) where: Base-Base interactions energy: -654.346 where: short stacking energy: -246.203 Base-Backbone interact. energy: 0.334 local terms energy: -282.752480 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -64.432 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -73.581 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1089.976201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.976201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.976201 (E_RNA) where: Base-Base interactions energy: -648.196 where: short stacking energy: -259.056 Base-Backbone interact. energy: -0.032 local terms energy: -279.747426 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -80.498 Dist. restrs. and SS energy: -162.000 (S_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: 249 Temperature: 1.050000 Total energy: -988.654542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.654542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.454542 (E_RNA) where: Base-Base interactions energy: -555.265 where: short stacking energy: -230.740 Base-Backbone interact. energy: -1.753 local terms energy: -271.436934 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -68.640 Dist. restrs. and SS energy: -160.200 (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: 249 Temperature: 1.100000 Total energy: -1007.126317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.126317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.326317 (E_RNA) where: Base-Base interactions energy: -559.556 where: short stacking energy: -220.134 Base-Backbone interact. energy: -1.477 local terms energy: -282.293457 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: -163.800 (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: 249 Temperature: 1.150000 Total energy: -953.419766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.419766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.019766 (E_RNA) where: Base-Base interactions energy: -539.331 where: short stacking energy: -210.606 Base-Backbone interact. energy: 1.126 local terms energy: -256.815103 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: -158.400 (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: 249 Temperature: 1.200000 Total energy: -936.256268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.256268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.656268 (E_RNA) where: Base-Base interactions energy: -521.099 where: short stacking energy: -218.010 Base-Backbone interact. energy: -0.584 local terms energy: -248.973061 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -913.480231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.480231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.480231 (E_RNA) where: Base-Base interactions energy: -508.381 where: short stacking energy: -197.550 Base-Backbone interact. energy: -0.517 local terms energy: -242.582547 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -869.291827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.291827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.491827 (E_RNA) where: Base-Base interactions energy: -486.906 where: short stacking energy: -195.179 Base-Backbone interact. energy: -0.341 local terms energy: -218.244617 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: -163.800 (S_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: -812.358139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.358139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.358139 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -185.053 Base-Backbone interact. energy: -1.257 local terms energy: -220.520208 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: -153.000 (S_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: 250 Temperature: 0.900000 Total energy: -1164.735718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.735718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.735718 (E_RNA) where: Base-Base interactions energy: -714.034 where: short stacking energy: -265.775 Base-Backbone interact. energy: -2.265 local terms energy: -286.436664 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: -162.000 (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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1105.219929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.219929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.219929 (E_RNA) where: Base-Base interactions energy: -657.786 where: short stacking energy: -258.926 Base-Backbone interact. energy: -1.611 local terms energy: -283.822878 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -77.997 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1084.867816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.867816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.267816 (E_RNA) where: Base-Base interactions energy: -648.191 where: short stacking energy: -249.548 Base-Backbone interact. energy: -1.035 local terms energy: -270.041244 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -74.884 Dist. restrs. and SS energy: -165.600 (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: 250 Temperature: 1.050000 Total energy: -1000.353030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.353030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.553030 (E_RNA) where: Base-Base interactions energy: -575.450 where: short stacking energy: -255.228 Base-Backbone interact. energy: 0.353 local terms energy: -261.455900 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1000.555814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.555814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.955814 (E_RNA) where: Base-Base interactions energy: -581.651 where: short stacking energy: -235.456 Base-Backbone interact. energy: -0.772 local terms energy: -252.533154 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: -165.600 (S_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: 250 Temperature: 1.150000 Total energy: -958.501025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.501025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.501025 (E_RNA) where: Base-Base interactions energy: -550.097 where: short stacking energy: -216.409 Base-Backbone interact. energy: 0.365 local terms energy: -246.768768 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: -162.000 (S_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: 250 Temperature: 1.200000 Total energy: -927.572474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.572474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.572474 (E_RNA) where: Base-Base interactions energy: -517.643 where: short stacking energy: -205.339 Base-Backbone interact. energy: 0.393 local terms energy: -248.322620 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: -162.000 (S_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: 250 Temperature: 1.250000 Total energy: -905.034749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.034749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.034749 (E_RNA) where: Base-Base interactions energy: -520.265 where: short stacking energy: -195.361 Base-Backbone interact. energy: 5.332 local terms energy: -228.101605 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -57.316 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -854.504233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.504233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.104233 (E_RNA) where: Base-Base interactions energy: -492.896 where: short stacking energy: -199.805 Base-Backbone interact. energy: 2.477 local terms energy: -205.685600 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -787.435841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.435841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.035841 (E_RNA) where: Base-Base interactions energy: -449.877 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.504 local terms energy: -187.654834 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: -149.400 (S_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: 251 Temperature: 0.900000 Total energy: -1149.034990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.034990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.434990 (E_RNA) where: Base-Base interactions energy: -709.015 where: short stacking energy: -257.818 Base-Backbone interact. energy: -0.609 local terms energy: -273.810367 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: -165.600 (S_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: 251 Temperature: 0.950000 Total energy: -1108.151039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.151039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.551039 (E_RNA) where: Base-Base interactions energy: -658.514 where: short stacking energy: -267.342 Base-Backbone interact. energy: -1.046 local terms energy: -282.990568 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -64.781 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -75.253 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1087.225079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.225079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.625079 (E_RNA) where: Base-Base interactions energy: -637.249 where: short stacking energy: -264.134 Base-Backbone interact. energy: -1.018 local terms energy: -283.358729 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -83.075 Dist. restrs. and SS energy: -165.600 (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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1016.829000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.829000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.029000 (E_RNA) where: Base-Base interactions energy: -588.916 where: short stacking energy: -217.186 Base-Backbone interact. energy: 1.055 local terms energy: -265.168215 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: -163.800 (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: 251 Temperature: 1.100000 Total energy: -956.847169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.847169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.647169 (E_RNA) where: Base-Base interactions energy: -535.730 where: short stacking energy: -227.669 Base-Backbone interact. energy: -0.317 local terms energy: -260.600125 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -64.186 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -67.466 Dist. restrs. and SS energy: -160.200 (S_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: 251 Temperature: 1.150000 Total energy: -982.851295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.851295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.051295 (E_RNA) where: Base-Base interactions energy: -560.424 where: short stacking energy: -233.432 Base-Backbone interact. energy: 0.251 local terms energy: -258.879075 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: -163.800 (S_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: 251 Temperature: 1.200000 Total energy: -930.464628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.464628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.264628 (E_RNA) where: Base-Base interactions energy: -524.555 where: short stacking energy: -212.740 Base-Backbone interact. energy: -0.623 local terms energy: -245.086691 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: -160.200 (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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -888.798128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.798128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.598128 (E_RNA) where: Base-Base interactions energy: -494.574 where: short stacking energy: -201.886 Base-Backbone interact. energy: -0.015 local terms energy: -234.009448 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -57.672 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -850.163434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.163434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.763434 (E_RNA) where: Base-Base interactions energy: -479.326 where: short stacking energy: -189.779 Base-Backbone interact. energy: 0.249 local terms energy: -212.686551 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -804.361000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.361000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.361000 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.734 local terms energy: -213.099018 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 23764283 moves confirmed later: 26814117 all moves confirmed: 50578400 percent of confirmed moves: 12.644600 current total energy: -1055.443145 recalc. total energy: -1055.443145 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19168997 moves confirmed later: 20947422 all moves confirmed: 40116419 percent of confirmed moves: 10.029105 current total energy: -1063.120963 recalc. total energy: -1063.120963 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 21589468 moves confirmed later: 24124108 all moves confirmed: 45713576 percent of confirmed moves: 11.428394 current total energy: -1023.113349 recalc. total energy: -1023.113349 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27105301 moves confirmed later: 31473867 all moves confirmed: 58579168 percent of confirmed moves: 14.644792 current total energy: -941.630524 recalc. total energy: -941.630524 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24738230 moves confirmed later: 28271502 all moves confirmed: 53009732 percent of confirmed moves: 13.252433 current total energy: -878.315919 recalc. total energy: -878.315919 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 22186366 moves confirmed later: 25002236 all moves confirmed: 47188602 percent of confirmed moves: 11.797151 current total energy: -838.863457 recalc. total energy: -838.863457 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 26326104 moves confirmed later: 30385172 all moves confirmed: 56711276 percent of confirmed moves: 14.177819 current total energy: -817.855166 recalc. total energy: -817.855166 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 28436701 moves confirmed later: 33310412 all moves confirmed: 61747113 percent of confirmed moves: 15.436778 current total energy: -841.773922 recalc. total energy: -841.773922 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 28365843 moves confirmed later: 33180374 all moves confirmed: 61546217 percent of confirmed moves: 15.386554 current total energy: -788.697391 recalc. total energy: -788.697391 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 26731195 moves confirmed later: 30923657 all moves confirmed: 57654852 percent of confirmed moves: 14.413713 current total energy: -582.742446 recalc. total energy: -582.742446 out arg RESULTS//1/vhl_zz5-225969f1_01 Time of doing 4000000 iterations: 6705.295 seconds