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/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-eternamfe-soft-41f4fffc/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..............(((.(((((((........))))))).)))..(((...((((((.((.....))))))))....)))............................_ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 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: -551.810115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810115 (E_RNA) where: Base-Base interactions energy: -249.116 where: short stacking energy: -244.987 Base-Backbone interact. energy: 0.300 local terms energy: -302.993405 where: bonds (distance) C4'-P energy: -72.944 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -58.028 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: -518.289150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.289150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.289150 (E_RNA) where: Base-Base interactions energy: -212.647 where: short stacking energy: -212.256 Base-Backbone interact. energy: 1.866 local terms energy: -307.507654 where: bonds (distance) C4'-P energy: -69.806 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -76.019 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -51.251 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: -477.020311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.020311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.020311 (E_RNA) where: Base-Base interactions energy: -193.387 where: short stacking energy: -187.026 Base-Backbone interact. energy: -0.615 local terms energy: -283.018877 where: bonds (distance) C4'-P energy: -66.117 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -40.263 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: -462.741744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.741744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541744 (E_RNA) where: Base-Base interactions energy: -191.925 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.426 local terms energy: -263.190889 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -71.196 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -22.908 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -442.553635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.553635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.553635 (E_RNA) where: Base-Base interactions energy: -97.864 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.000 local terms energy: -344.689400 where: bonds (distance) C4'-P energy: -79.469 bonds (distance) P-C4' energy: -66.221 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -73.452 tors. eta vs tors. theta energy: -50.293 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: 2 Temperature: 1.150000 Total energy: -436.498375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.498375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.498375 (E_RNA) where: Base-Base interactions energy: -102.667 where: short stacking energy: -102.667 Base-Backbone interact. energy: -0.000 local terms energy: -333.831220 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -69.410 flat angles C4'-P-C4' energy: -76.167 flat angles P-C4'-P energy: -78.061 tors. eta vs tors. theta energy: -46.798 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: -440.768339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.768339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768339 (E_RNA) where: Base-Base interactions energy: -53.486 where: short stacking energy: -53.486 Base-Backbone interact. energy: -0.000 local terms energy: -387.282377 where: bonds (distance) C4'-P energy: -89.137 bonds (distance) P-C4' energy: -77.757 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -85.874 tors. eta vs tors. theta energy: -50.618 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: -436.178108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178108 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -423.865464 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -98.405 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -91.509 tors. eta vs tors. theta energy: -48.720 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: -436.178109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178109 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -423.865464 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -98.405 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -91.509 tors. eta vs tors. theta energy: -48.720 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: -436.178109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178109 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -423.865464 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -98.405 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -91.509 tors. eta vs tors. theta energy: -48.720 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: -601.019922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.019922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.019922 (E_RNA) where: Base-Base interactions energy: -266.738 where: short stacking energy: -264.385 Base-Backbone interact. energy: -0.080 local terms energy: -334.201703 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -74.044 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -55.597 tors. eta vs tors. theta energy: -70.820 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: 3 Temperature: 0.950000 Total energy: -643.721773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.721773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.121773 (E_RNA) where: Base-Base interactions energy: -339.143 where: short stacking energy: -227.778 Base-Backbone interact. energy: -0.056 local terms energy: -291.922718 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -73.684 flat angles C4'-P-C4' energy: -70.818 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -46.640 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: 3 Temperature: 1.000000 Total energy: -503.438460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.438460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.438460 (E_RNA) where: Base-Base interactions energy: -220.582 where: short stacking energy: -181.545 Base-Backbone interact. energy: -1.601 local terms energy: -281.255123 where: bonds (distance) C4'-P energy: -69.307 bonds (distance) P-C4' energy: -68.732 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -39.864 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: 3 Temperature: 1.050000 Total energy: -534.654996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.654996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.454996 (E_RNA) where: Base-Base interactions energy: -248.350 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.716 local terms energy: -251.388639 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -66.439 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: -34.200 (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: 3 Temperature: 1.100000 Total energy: -573.373321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.573321 (E_RNA) where: Base-Base interactions energy: -278.597 where: short stacking energy: -181.890 Base-Backbone interact. energy: 1.289 local terms energy: -276.265065 where: bonds (distance) C4'-P energy: -65.026 bonds (distance) P-C4' energy: -76.684 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: -19.800 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -442.458444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.458444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.658444 (E_RNA) where: Base-Base interactions energy: -209.193 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.108 local terms energy: -213.357401 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: -19.800 (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: 3 Temperature: 1.200000 Total energy: -388.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.589809 (E_RNA) where: Base-Base interactions energy: -161.121 where: short stacking energy: -122.778 Base-Backbone interact. energy: -2.502 local terms energy: -197.966831 where: bonds (distance) C4'-P energy: -60.265 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -0.274 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -478.151983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.551983 (E_RNA) where: Base-Base interactions energy: -225.280 where: short stacking energy: -146.213 Base-Backbone interact. energy: 1.994 local terms energy: -206.265431 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -17.082 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: -418.110754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.110754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.910754 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -106.933 Base-Backbone interact. energy: -1.719 local terms energy: -186.769856 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: -34.200 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -476.015906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.015906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.015906 (E_RNA) where: Base-Base interactions energy: -219.276 where: short stacking energy: -111.390 Base-Backbone interact. energy: -1.150 local terms energy: -192.589306 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -4.746 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -727.007144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.007144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.607144 (E_RNA) where: Base-Base interactions energy: -385.056 where: short stacking energy: -226.498 Base-Backbone interact. energy: -2.894 local terms energy: -324.657017 where: bonds (distance) C4'-P energy: -74.451 bonds (distance) P-C4' energy: -72.247 flat angles C4'-P-C4' energy: -79.569 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -50.438 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -630.773010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.773010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.373010 (E_RNA) where: Base-Base interactions energy: -305.910 where: short stacking energy: -211.836 Base-Backbone interact. energy: 1.631 local terms energy: -294.094259 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -71.046 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -32.400 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -629.748986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.748986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.548986 (E_RNA) where: Base-Base interactions energy: -303.294 where: short stacking energy: -180.045 Base-Backbone interact. energy: 1.388 local terms energy: -266.642252 where: bonds (distance) C4'-P energy: -65.100 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -34.847 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -539.485017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.485017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.485017 (E_RNA) where: Base-Base interactions energy: -272.798 where: short stacking energy: -182.139 Base-Backbone interact. energy: 0.011 local terms energy: -266.698683 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -67.265 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -32.623 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: 4 Temperature: 1.100000 Total energy: -574.347681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947681 (E_RNA) where: Base-Base interactions energy: -293.875 where: short stacking energy: -191.020 Base-Backbone interact. energy: -1.432 local terms energy: -264.640342 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -33.617 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -532.028112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.028112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.628112 (E_RNA) where: Base-Base interactions energy: -256.690 where: short stacking energy: -154.979 Base-Backbone interact. energy: -1.805 local terms energy: -250.133276 where: bonds (distance) C4'-P energy: -63.905 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: -23.400 (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: 4 Temperature: 1.200000 Total energy: -575.239198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.439198 (E_RNA) where: Base-Base interactions energy: -296.621 where: short stacking energy: -157.078 Base-Backbone interact. energy: 0.338 local terms energy: -223.156360 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -7.771 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -388.180539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.180539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.380539 (E_RNA) where: Base-Base interactions energy: -169.380 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.455 local terms energy: -189.545972 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -70.785 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: -28.800 (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: 4 Temperature: 1.300000 Total energy: -558.816948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.416948 (E_RNA) where: Base-Base interactions energy: -292.307 where: short stacking energy: -126.854 Base-Backbone interact. energy: -1.549 local terms energy: -196.561125 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -64.074 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -8.295 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -447.696807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.696807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.496807 (E_RNA) where: Base-Base interactions energy: -211.927 where: short stacking energy: -120.145 Base-Backbone interact. energy: 0.705 local terms energy: -193.274371 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -12.818 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: -804.409793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.409793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.609793 (E_RNA) where: Base-Base interactions energy: -471.790 where: short stacking energy: -231.127 Base-Backbone interact. energy: -2.222 local terms energy: -310.597724 where: bonds (distance) C4'-P energy: -71.886 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: -19.800 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -727.771150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.771150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.971150 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -195.275 Base-Backbone interact. energy: -0.842 local terms energy: -282.551306 where: bonds (distance) C4'-P energy: -70.110 bonds (distance) P-C4' energy: -65.684 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -42.319 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -678.373836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.373836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.573836 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -226.874 Base-Backbone interact. energy: 2.348 local terms energy: -273.854525 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -68.652 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -45.534 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -655.808084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.808084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.208084 (E_RNA) where: Base-Base interactions energy: -356.983 where: short stacking energy: -208.268 Base-Backbone interact. energy: 3.897 local terms energy: -272.121425 where: bonds (distance) C4'-P energy: -66.333 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -35.493 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -495.139869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.139869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.139869 (E_RNA) where: Base-Base interactions energy: -225.219 where: short stacking energy: -165.181 Base-Backbone interact. energy: 0.574 local terms energy: -270.494585 where: bonds (distance) C4'-P energy: -66.641 bonds (distance) P-C4' energy: -68.992 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -27.613 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -695.426643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.426643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.426643 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -182.829 Base-Backbone interact. energy: -1.623 local terms energy: -264.755996 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -69.969 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -27.707 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -561.530195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.330195 (E_RNA) where: Base-Base interactions energy: -269.293 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.799 local terms energy: -239.237958 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -65.299 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -20.454 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -672.711130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.711130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.911130 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -187.179 Base-Backbone interact. energy: 3.389 local terms energy: -235.294207 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -65.100 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -40.199 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -390.900157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.900157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.700157 (E_RNA) where: Base-Base interactions energy: -151.280 where: short stacking energy: -108.564 Base-Backbone interact. energy: -1.365 local terms energy: -204.055564 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: -34.200 (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: 5 Temperature: 1.350000 Total energy: -481.434173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.434173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.634173 (E_RNA) where: Base-Base interactions energy: -251.434 where: short stacking energy: -112.258 Base-Backbone interact. energy: 6.719 local terms energy: -180.919707 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -60.480 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: 2.154 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -839.736521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.736521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.136521 (E_RNA) where: Base-Base interactions energy: -507.631 where: short stacking energy: -245.073 Base-Backbone interact. energy: -0.841 local terms energy: -309.665321 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -68.484 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -60.285 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: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -759.880253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.880253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.680253 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -226.778 Base-Backbone interact. energy: -0.735 local terms energy: -301.791402 where: bonds (distance) C4'-P energy: -69.556 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -57.091 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: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -698.270155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.270155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.070155 (E_RNA) where: Base-Base interactions energy: -349.072 where: short stacking energy: -195.060 Base-Backbone interact. energy: -1.221 local terms energy: -277.777419 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -66.317 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -31.688 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: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -658.316835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.316835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.516835 (E_RNA) where: Base-Base interactions energy: -339.147 where: short stacking energy: -177.114 Base-Backbone interact. energy: 1.999 local terms energy: -283.368815 where: bonds (distance) C4'-P energy: -74.023 bonds (distance) P-C4' energy: -73.398 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -37.634 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -761.918340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.918340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.518340 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -211.667 Base-Backbone interact. energy: -1.187 local terms energy: -269.890194 where: bonds (distance) C4'-P energy: -62.654 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -34.930 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -502.492748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.492748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.492748 (E_RNA) where: Base-Base interactions energy: -247.098 where: short stacking energy: -151.515 Base-Backbone interact. energy: 0.365 local terms energy: -255.759561 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -68.956 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -31.204 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -741.405862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.405862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.405862 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -167.825 Base-Backbone interact. energy: -2.928 local terms energy: -255.041885 where: bonds (distance) C4'-P energy: -63.496 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -64.948 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -44.827 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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -635.470410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.470410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.070410 (E_RNA) where: Base-Base interactions energy: -335.816 where: short stacking energy: -141.318 Base-Backbone interact. energy: 1.744 local terms energy: -223.999313 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: -77.400 (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: 6 Temperature: 1.300000 Total energy: -648.688532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.688532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288532 (E_RNA) where: Base-Base interactions energy: -361.087 where: short stacking energy: -157.372 Base-Backbone interact. energy: -1.711 local terms energy: -199.490752 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -21.928 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -359.613034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.613034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.813034 (E_RNA) where: Base-Base interactions energy: -135.574 where: short stacking energy: -102.325 Base-Backbone interact. energy: 0.845 local terms energy: -205.084467 where: bonds (distance) C4'-P energy: -63.009 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: -19.800 (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: 7 Temperature: 0.900000 Total energy: -866.736373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.736373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.136373 (E_RNA) where: Base-Base interactions energy: -509.066 where: short stacking energy: -261.410 Base-Backbone interact. energy: -1.012 local terms energy: -335.057764 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -73.549 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -771.892671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.892671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.892671 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -222.238 Base-Backbone interact. energy: -1.485 local terms energy: -307.438815 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -76.527 flat angles C4'-P-C4' energy: -72.625 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -56.117 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -747.314028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.314028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.714028 (E_RNA) where: Base-Base interactions energy: -384.749 where: short stacking energy: -204.330 Base-Backbone interact. energy: -3.449 local terms energy: -292.515497 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -47.343 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -819.457090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.457090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.257090 (E_RNA) where: Base-Base interactions energy: -466.436 where: short stacking energy: -222.443 Base-Backbone interact. energy: -0.644 local terms energy: -273.177819 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -51.103 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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -623.502196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.502196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102196 (E_RNA) where: Base-Base interactions energy: -350.367 where: short stacking energy: -182.879 Base-Backbone interact. energy: 7.915 local terms energy: -257.650202 where: bonds (distance) C4'-P energy: -62.213 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: -23.400 (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: 7 Temperature: 1.150000 Total energy: -763.718171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.718171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.518171 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -184.688 Base-Backbone interact. energy: 2.276 local terms energy: -247.715359 where: bonds (distance) C4'-P energy: -70.401 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -25.034 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -422.422535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.422535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.422535 (E_RNA) where: Base-Base interactions energy: -191.549 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.725 local terms energy: -230.148665 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -24.518 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -680.792343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.792343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.992343 (E_RNA) where: Base-Base interactions energy: -358.745 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.433 local terms energy: -229.814207 where: bonds (distance) C4'-P energy: -61.497 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -24.942 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: 7 Temperature: 1.300000 Total energy: -606.308355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.308355 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -141.121 Base-Backbone interact. energy: -1.645 local terms energy: -224.589945 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -28.050 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -557.928053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.128053 (E_RNA) where: Base-Base interactions energy: -263.506 where: short stacking energy: -121.603 Base-Backbone interact. energy: -1.607 local terms energy: -201.015097 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -15.583 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -837.737256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.737256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.137256 (E_RNA) where: Base-Base interactions energy: -486.326 where: short stacking energy: -255.740 Base-Backbone interact. energy: -0.614 local terms energy: -338.197728 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -76.929 flat angles P-C4'-P energy: -55.024 tors. eta vs tors. theta energy: -70.168 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -794.849065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.849065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.649065 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -207.148 Base-Backbone interact. energy: -0.666 local terms energy: -304.240403 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -68.771 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -55.124 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -844.623604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.623604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.223604 (E_RNA) where: Base-Base interactions energy: -474.029 where: short stacking energy: -213.199 Base-Backbone interact. energy: -0.402 local terms energy: -283.792404 where: bonds (distance) C4'-P energy: -65.748 bonds (distance) P-C4' energy: -71.909 flat angles C4'-P-C4' energy: -69.102 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -40.832 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -773.980405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.980405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.780405 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -217.564 Base-Backbone interact. energy: -0.603 local terms energy: -280.227327 where: bonds (distance) C4'-P energy: -67.306 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -46.087 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -843.531421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.531421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.531421 (E_RNA) where: Base-Base interactions energy: -486.634 where: short stacking energy: -209.945 Base-Backbone interact. energy: -1.626 local terms energy: -274.271672 where: bonds (distance) C4'-P energy: -66.909 bonds (distance) P-C4' energy: -66.434 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: -81.000 (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: 8 Temperature: 1.150000 Total energy: -630.636129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.636129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036129 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -140.736 Base-Backbone interact. energy: -2.045 local terms energy: -254.641552 where: bonds (distance) C4'-P energy: -59.146 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -74.835 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -23.093 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -736.617414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.617414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.417414 (E_RNA) where: Base-Base interactions energy: -379.046 where: short stacking energy: -185.938 Base-Backbone interact. energy: 2.089 local terms energy: -253.460021 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -61.985 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -34.956 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: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -377.799222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.799222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.799222 (E_RNA) where: Base-Base interactions energy: -154.162 where: short stacking energy: -123.527 Base-Backbone interact. energy: 0.165 local terms energy: -223.801655 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -12.326 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -681.529614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.529614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929614 (E_RNA) where: Base-Base interactions energy: -358.937 where: short stacking energy: -159.164 Base-Backbone interact. energy: -2.455 local terms energy: -226.537539 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -33.064 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -565.032060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.032060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.032060 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -131.244 Base-Backbone interact. energy: -0.401 local terms energy: -224.056627 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -27.401 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -867.996924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.996924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.796924 (E_RNA) where: Base-Base interactions energy: -537.579 where: short stacking energy: -231.275 Base-Backbone interact. energy: -1.095 local terms energy: -313.122525 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -77.740 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -53.146 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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -908.240266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.240266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.440266 (E_RNA) where: Base-Base interactions energy: -523.149 where: short stacking energy: -240.774 Base-Backbone interact. energy: 0.166 local terms energy: -302.457237 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -70.993 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -780.558561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.558561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.558561 (E_RNA) where: Base-Base interactions energy: -408.218 where: short stacking energy: -192.966 Base-Backbone interact. energy: 1.336 local terms energy: -301.676072 where: bonds (distance) C4'-P energy: -69.343 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -46.179 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -879.010693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.010693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.610693 (E_RNA) where: Base-Base interactions energy: -498.863 where: short stacking energy: -248.041 Base-Backbone interact. energy: -2.728 local terms energy: -300.019270 where: bonds (distance) C4'-P energy: -61.345 bonds (distance) P-C4' energy: -73.023 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: -77.400 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -700.258321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.258321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.058321 (E_RNA) where: Base-Base interactions energy: -375.848 where: short stacking energy: -194.514 Base-Backbone interact. energy: -1.954 local terms energy: -252.256722 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -46.479 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: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -806.628011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.628011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.428011 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -222.060 Base-Backbone interact. energy: -1.676 local terms energy: -269.099022 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -39.735 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: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -624.257375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.257375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057375 (E_RNA) where: Base-Base interactions energy: -343.033 where: short stacking energy: -145.863 Base-Backbone interact. energy: -1.274 local terms energy: -245.750634 where: bonds (distance) C4'-P energy: -60.921 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: -34.200 (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: 9 Temperature: 1.250000 Total energy: -701.510081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.510081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110081 (E_RNA) where: Base-Base interactions energy: -374.498 where: short stacking energy: -154.028 Base-Backbone interact. energy: 0.904 local terms energy: -205.516291 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -5.398 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -383.443318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.443318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.443318 (E_RNA) where: Base-Base interactions energy: -167.776 where: short stacking energy: -94.909 Base-Backbone interact. energy: 1.158 local terms energy: -180.825083 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: 11.095 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -580.944566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.944566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.744566 (E_RNA) where: Base-Base interactions energy: -282.781 where: short stacking energy: -116.239 Base-Backbone interact. energy: 0.811 local terms energy: -192.774325 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -5.418 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: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -917.923766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.923766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.923766 (E_RNA) where: Base-Base interactions energy: -525.772 where: short stacking energy: -261.740 Base-Backbone interact. energy: -0.733 local terms energy: -310.419437 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: -81.000 (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: 10 Temperature: 0.950000 Total energy: -842.682537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.682537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.282537 (E_RNA) where: Base-Base interactions energy: -530.799 where: short stacking energy: -228.760 Base-Backbone interact. energy: -0.269 local terms energy: -297.214955 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -81.496 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -56.631 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: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -987.129877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.129877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.729877 (E_RNA) where: Base-Base interactions energy: -582.381 where: short stacking energy: -272.055 Base-Backbone interact. energy: 0.308 local terms energy: -327.656962 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -66.781 flat angles P-C4'-P energy: -57.503 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: -77.400 (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: 10 Temperature: 1.050000 Total energy: -744.141483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.141483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.141483 (E_RNA) where: Base-Base interactions energy: -396.404 where: short stacking energy: -193.977 Base-Backbone interact. energy: -0.844 local terms energy: -283.893157 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -45.120 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: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -900.057309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.057309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.857309 (E_RNA) where: Base-Base interactions energy: -490.536 where: short stacking energy: -235.259 Base-Backbone interact. energy: -1.069 local terms energy: -293.252842 where: bonds (distance) C4'-P energy: -67.480 bonds (distance) P-C4' energy: -73.545 flat angles C4'-P-C4' energy: -66.545 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -47.396 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -737.825406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.825406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.825406 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -182.163 Base-Backbone interact. energy: -2.903 local terms energy: -242.486828 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -69.829 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: -81.000 (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: 10 Temperature: 1.200000 Total energy: -772.191680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.191680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.591680 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -166.617 Base-Backbone interact. energy: -2.270 local terms energy: -261.690685 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -72.005 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -35.528 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: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -549.669693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.669693 (E_RNA) where: Base-Base interactions energy: -262.410 where: short stacking energy: -98.936 Base-Backbone interact. energy: -2.205 local terms energy: -222.054755 where: bonds (distance) C4'-P energy: -67.561 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -8.250 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -654.251016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.251016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851016 (E_RNA) where: Base-Base interactions energy: -311.368 where: short stacking energy: -162.235 Base-Backbone interact. energy: 4.332 local terms energy: -251.815255 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -72.493 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -23.031 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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -398.866249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.866249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.866249 (E_RNA) where: Base-Base interactions energy: -175.378 where: short stacking energy: -93.744 Base-Backbone interact. energy: -0.448 local terms energy: -187.040757 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: 8.624 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: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -971.243061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.243061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.043061 (E_RNA) where: Base-Base interactions energy: -568.733 where: short stacking energy: -282.244 Base-Backbone interact. energy: -1.201 local terms energy: -322.108839 where: bonds (distance) C4'-P energy: -71.936 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -74.616 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: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1031.716874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.716874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.516874 (E_RNA) where: Base-Base interactions energy: -619.477 where: short stacking energy: -283.881 Base-Backbone interact. energy: -3.757 local terms energy: -329.283050 where: bonds (distance) C4'-P energy: -74.532 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -70.294 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -81.776 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -775.823809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.823809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.023809 (E_RNA) where: Base-Base interactions energy: -460.894 where: short stacking energy: -222.559 Base-Backbone interact. energy: -1.292 local terms energy: -302.837447 where: bonds (distance) C4'-P energy: -71.693 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -54.845 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: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -949.306831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.306831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.706831 (E_RNA) where: Base-Base interactions energy: -537.140 where: short stacking energy: -244.503 Base-Backbone interact. energy: -1.295 local terms energy: -299.272218 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -67.471 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: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -633.985885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.985885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185885 (E_RNA) where: Base-Base interactions energy: -306.773 where: short stacking energy: -152.162 Base-Backbone interact. energy: -1.550 local terms energy: -251.862997 where: bonds (distance) C4'-P energy: -68.716 bonds (distance) P-C4' energy: -61.896 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: -73.800 (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: 11 Temperature: 1.150000 Total energy: -774.032198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.032198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.432198 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -207.587 Base-Backbone interact. energy: 1.297 local terms energy: -243.828740 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -42.526 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: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -820.499859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.499859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.299859 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -182.065 Base-Backbone interact. energy: 4.710 local terms energy: -252.085250 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -38.008 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -735.013392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.013392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.613392 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -174.119 Base-Backbone interact. energy: -1.061 local terms energy: -251.520426 where: bonds (distance) C4'-P energy: -60.713 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -35.254 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: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -524.797605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.597605 (E_RNA) where: Base-Base interactions energy: -280.043 where: short stacking energy: -101.676 Base-Backbone interact. energy: -1.538 local terms energy: -173.016797 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: 3.029 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: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -429.537261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.537261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.337261 (E_RNA) where: Base-Base interactions energy: -186.403 where: short stacking energy: -98.063 Base-Backbone interact. energy: -2.371 local terms energy: -197.563089 where: bonds (distance) C4'-P energy: -59.647 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -0.291 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: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1050.702665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.702665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.502665 (E_RNA) where: Base-Base interactions energy: -623.522 where: short stacking energy: -304.110 Base-Backbone interact. energy: -2.145 local terms energy: -345.835694 where: bonds (distance) C4'-P energy: -71.973 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -80.443 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -83.407 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: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -944.638572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.638572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.638572 (E_RNA) where: Base-Base interactions energy: -543.693 where: short stacking energy: -254.366 Base-Backbone interact. energy: 1.076 local terms energy: -321.021572 where: bonds (distance) C4'-P energy: -61.813 bonds (distance) P-C4' energy: -70.745 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -53.346 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: -81.000 (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: 12 Temperature: 1.000000 Total energy: -976.459870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.459870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.259870 (E_RNA) where: Base-Base interactions energy: -528.706 where: short stacking energy: -259.412 Base-Backbone interact. energy: -0.709 local terms energy: -322.844839 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -50.033 tors. eta vs tors. theta energy: -72.389 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -746.113813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.113813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.313813 (E_RNA) where: Base-Base interactions energy: -455.180 where: short stacking energy: -225.696 Base-Backbone interact. energy: 1.692 local terms energy: -281.825434 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -73.630 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -45.328 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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -786.743754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.743754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.943754 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -192.807 Base-Backbone interact. energy: 0.135 local terms energy: -274.240537 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -77.233 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: -82.800 (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: 12 Temperature: 1.150000 Total energy: -602.492665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.492665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.692665 (E_RNA) where: Base-Base interactions energy: -302.737 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.825 local terms energy: -234.130993 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -36.555 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: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -850.624071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.624071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.624071 (E_RNA) where: Base-Base interactions energy: -462.212 where: short stacking energy: -210.818 Base-Backbone interact. energy: -0.443 local terms energy: -261.969491 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -48.133 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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -720.613451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.613451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013451 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -148.365 Base-Backbone interact. energy: 4.034 local terms energy: -232.470838 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -25.205 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: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -570.626847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.626847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426847 (E_RNA) where: Base-Base interactions energy: -293.631 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.394 local terms energy: -188.402127 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -8.647 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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -445.457130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.457130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.857130 (E_RNA) where: Base-Base interactions energy: -223.284 where: short stacking energy: -110.646 Base-Backbone interact. energy: 7.454 local terms energy: -181.026909 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: 2.924 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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1083.234548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.234548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.834548 (E_RNA) where: Base-Base interactions energy: -651.646 where: short stacking energy: -292.213 Base-Backbone interact. energy: -2.473 local terms energy: -351.716050 where: bonds (distance) C4'-P energy: -65.738 bonds (distance) P-C4' energy: -75.179 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -90.739 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1015.413350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.413350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.613350 (E_RNA) where: Base-Base interactions energy: -549.209 where: short stacking energy: -277.106 Base-Backbone interact. energy: -0.655 local terms energy: -337.748890 where: bonds (distance) C4'-P energy: -67.099 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -72.891 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -81.951 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: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -963.059432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.059432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.459432 (E_RNA) where: Base-Base interactions energy: -565.187 where: short stacking energy: -270.481 Base-Backbone interact. energy: -0.272 local terms energy: -312.999886 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -76.124 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -825.143827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.143827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.743827 (E_RNA) where: Base-Base interactions energy: -467.292 where: short stacking energy: -219.626 Base-Backbone interact. energy: -1.688 local terms energy: -269.764241 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -71.716 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -43.253 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -630.285382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.285382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.085382 (E_RNA) where: Base-Base interactions energy: -349.715 where: short stacking energy: -174.582 Base-Backbone interact. energy: 1.812 local terms energy: -266.182349 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -65.885 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -31.041 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -896.481525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.481525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.281525 (E_RNA) where: Base-Base interactions energy: -485.262 where: short stacking energy: -197.747 Base-Backbone interact. energy: 0.641 local terms energy: -278.660123 where: bonds (distance) C4'-P energy: -66.333 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -47.439 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -524.833902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.833902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.633902 (E_RNA) where: Base-Base interactions energy: -232.053 where: short stacking energy: -138.412 Base-Backbone interact. energy: 2.109 local terms energy: -233.689936 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -71.846 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -13.187 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -706.640184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.640184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640184 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -160.601 Base-Backbone interact. energy: 4.617 local terms energy: -209.667104 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -17.728 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: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -678.755321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.755321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.155321 (E_RNA) where: Base-Base interactions energy: -346.692 where: short stacking energy: -169.420 Base-Backbone interact. energy: 0.278 local terms energy: -229.741377 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -67.597 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -32.686 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: 13 Temperature: 1.350000 Total energy: -465.548670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.548670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.948670 (E_RNA) where: Base-Base interactions energy: -246.760 where: short stacking energy: -119.194 Base-Backbone interact. energy: 1.726 local terms energy: -162.914713 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: 6.193 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: 14 Temperature: 0.900000 Total energy: -1117.431040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.431040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.231040 (E_RNA) where: Base-Base interactions energy: -679.302 where: short stacking energy: -310.162 Base-Backbone interact. energy: -2.990 local terms energy: -355.939306 where: bonds (distance) C4'-P energy: -65.154 bonds (distance) P-C4' energy: -74.349 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -94.716 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: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1019.624973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.624973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.624973 (E_RNA) where: Base-Base interactions energy: -555.296 where: short stacking energy: -256.041 Base-Backbone interact. energy: 0.338 local terms energy: -338.666654 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -78.178 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -69.707 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -949.243487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.243487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.643487 (E_RNA) where: Base-Base interactions energy: -559.656 where: short stacking energy: -258.685 Base-Backbone interact. energy: -1.190 local terms energy: -303.797682 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -70.779 flat angles C4'-P-C4' energy: -62.439 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -58.502 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -826.511296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.511296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.911296 (E_RNA) where: Base-Base interactions energy: -463.346 where: short stacking energy: -224.056 Base-Backbone interact. energy: -1.509 local terms energy: -277.055547 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -73.701 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -45.074 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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -916.387994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.387994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.187994 (E_RNA) where: Base-Base interactions energy: -509.289 where: short stacking energy: -202.196 Base-Backbone interact. energy: 6.928 local terms energy: -280.827844 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -53.486 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: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -647.722723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.722723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.322723 (E_RNA) where: Base-Base interactions energy: -350.182 where: short stacking energy: -202.266 Base-Backbone interact. energy: -2.036 local terms energy: -281.104552 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -42.461 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -738.177753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.177753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.777753 (E_RNA) where: Base-Base interactions energy: -384.538 where: short stacking energy: -184.388 Base-Backbone interact. energy: -1.612 local terms energy: -247.627771 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -71.047 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -23.098 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: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -517.487669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.487669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.887669 (E_RNA) where: Base-Base interactions energy: -262.692 where: short stacking energy: -144.225 Base-Backbone interact. energy: -3.516 local terms energy: -193.680136 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -14.566 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: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -667.023549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.023549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.623549 (E_RNA) where: Base-Base interactions energy: -332.460 where: short stacking energy: -144.785 Base-Backbone interact. energy: 0.307 local terms energy: -212.470509 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -17.743 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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -515.094778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.094778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.694778 (E_RNA) where: Base-Base interactions energy: -248.615 where: short stacking energy: -127.737 Base-Backbone interact. energy: -2.233 local terms energy: -186.847286 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: -77.400 (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: 15 Temperature: 0.900000 Total energy: -1122.800680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.800680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.000680 (E_RNA) where: Base-Base interactions energy: -690.066 where: short stacking energy: -307.433 Base-Backbone interact. energy: -0.359 local terms energy: -358.575508 where: bonds (distance) C4'-P energy: -71.462 bonds (distance) P-C4' energy: -68.145 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -95.937 Dist. restrs. and SS energy: -73.800 (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: 15 Temperature: 0.950000 Total energy: -1048.379151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.379151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.579151 (E_RNA) where: Base-Base interactions energy: -578.168 where: short stacking energy: -279.931 Base-Backbone interact. energy: -2.425 local terms energy: -339.986046 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -53.130 tors. eta vs tors. theta energy: -78.094 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: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -919.438651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.438651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.838651 (E_RNA) where: Base-Base interactions energy: -548.618 where: short stacking energy: -229.187 Base-Backbone interact. energy: -1.138 local terms energy: -285.082469 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -48.458 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: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -934.958210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.958210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.158210 (E_RNA) where: Base-Base interactions energy: -514.324 where: short stacking energy: -221.560 Base-Backbone interact. energy: -0.634 local terms energy: -283.201095 where: bonds (distance) C4'-P energy: -64.849 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -52.440 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -833.792426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.792426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.392426 (E_RNA) where: Base-Base interactions energy: -470.754 where: short stacking energy: -211.313 Base-Backbone interact. energy: -2.886 local terms energy: -273.752580 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -50.969 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: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -769.181623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.181623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.181623 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -187.679 Base-Backbone interact. energy: 4.558 local terms energy: -246.824896 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -31.538 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: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -590.532167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.532167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532167 (E_RNA) where: Base-Base interactions energy: -318.653 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.652 local terms energy: -253.226372 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -69.295 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: -18.000 (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: 15 Temperature: 1.250000 Total energy: -745.299039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.299039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.899039 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.311 local terms energy: -239.636363 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -25.994 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: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -510.749722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.749722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.149722 (E_RNA) where: Base-Base interactions energy: -240.861 where: short stacking energy: -113.293 Base-Backbone interact. energy: 1.392 local terms energy: -195.681026 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -9.006 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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -570.502609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.702609 (E_RNA) where: Base-Base interactions energy: -278.771 where: short stacking energy: -125.251 Base-Backbone interact. energy: 3.307 local terms energy: -212.238815 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: -82.800 (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: 16 Temperature: 0.900000 Total energy: -1145.929116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.929116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.529116 (E_RNA) where: Base-Base interactions energy: -696.516 where: short stacking energy: -328.997 Base-Backbone interact. energy: -0.305 local terms energy: -371.708424 where: bonds (distance) C4'-P energy: -71.276 bonds (distance) P-C4' energy: -68.429 flat angles C4'-P-C4' energy: -82.330 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -100.430 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1099.274290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.274290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.474290 (E_RNA) where: Base-Base interactions energy: -648.312 where: short stacking energy: -283.914 Base-Backbone interact. energy: -2.098 local terms energy: -321.064496 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -69.535 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -48.256 tors. eta vs tors. theta energy: -69.691 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1019.656548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.656548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.056548 (E_RNA) where: Base-Base interactions energy: -591.109 where: short stacking energy: -244.987 Base-Backbone interact. energy: -2.244 local terms energy: -287.703350 where: bonds (distance) C4'-P energy: -65.288 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -55.878 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: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -930.516306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.516306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.116306 (E_RNA) where: Base-Base interactions energy: -552.574 where: short stacking energy: -241.689 Base-Backbone interact. energy: -0.550 local terms energy: -290.992455 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -56.666 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: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -870.718809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.718809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.518809 (E_RNA) where: Base-Base interactions energy: -482.947 where: short stacking energy: -210.948 Base-Backbone interact. energy: 0.261 local terms energy: -263.832356 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -66.851 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -33.721 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -764.093718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.093718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.293718 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -185.783 Base-Backbone interact. energy: -2.016 local terms energy: -243.108748 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -34.951 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: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -787.326930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.326930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.526930 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -197.926 Base-Backbone interact. energy: -1.164 local terms energy: -243.359640 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -33.339 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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -563.197523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.197523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.997523 (E_RNA) where: Base-Base interactions energy: -318.479 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.301 local terms energy: -219.218298 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -19.568 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: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -603.713642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.513642 (E_RNA) where: Base-Base interactions energy: -302.548 where: short stacking energy: -130.640 Base-Backbone interact. energy: 1.350 local terms energy: -205.315790 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -10.261 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: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -491.503391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.503391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.103391 (E_RNA) where: Base-Base interactions energy: -248.998 where: short stacking energy: -127.442 Base-Backbone interact. energy: -0.701 local terms energy: -173.404008 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -4.744 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: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1136.936506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.936506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.736506 (E_RNA) where: Base-Base interactions energy: -707.871 where: short stacking energy: -309.364 Base-Backbone interact. energy: -0.834 local terms energy: -349.031139 where: bonds (distance) C4'-P energy: -72.988 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -78.478 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -95.760 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: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1111.342482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.342482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.742482 (E_RNA) where: Base-Base interactions energy: -642.226 where: short stacking energy: -287.146 Base-Backbone interact. energy: -0.081 local terms energy: -339.434915 where: bonds (distance) C4'-P energy: -68.384 bonds (distance) P-C4' energy: -68.284 flat angles C4'-P-C4' energy: -78.326 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -74.608 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1023.819042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.819042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.619042 (E_RNA) where: Base-Base interactions energy: -556.313 where: short stacking energy: -240.468 Base-Backbone interact. energy: -1.877 local terms energy: -323.429419 where: bonds (distance) C4'-P energy: -65.213 bonds (distance) P-C4' energy: -64.463 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -56.169 tors. eta vs tors. theta energy: -63.901 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: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -956.426563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.426563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.826563 (E_RNA) where: Base-Base interactions energy: -533.842 where: short stacking energy: -229.739 Base-Backbone interact. energy: 1.729 local terms energy: -294.714189 where: bonds (distance) C4'-P energy: -70.119 bonds (distance) P-C4' energy: -73.348 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -41.788 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: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -936.448297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.448297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.048297 (E_RNA) where: Base-Base interactions energy: -551.794 where: short stacking energy: -223.759 Base-Backbone interact. energy: 0.319 local terms energy: -289.572570 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -69.492 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -48.220 tors. eta vs tors. theta energy: -48.767 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: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -822.564232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.564232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.964232 (E_RNA) where: Base-Base interactions energy: -466.518 where: short stacking energy: -198.204 Base-Backbone interact. energy: -0.797 local terms energy: -261.649107 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -65.378 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -38.364 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: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -778.228046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.228046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.228046 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -160.514 Base-Backbone interact. energy: 1.282 local terms energy: -258.766028 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -25.074 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: 17 Temperature: 1.250000 Total energy: -668.839711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.839711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039711 (E_RNA) where: Base-Base interactions energy: -353.284 where: short stacking energy: -173.556 Base-Backbone interact. energy: 0.920 local terms energy: -224.675587 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -30.441 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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -530.332020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732020 (E_RNA) where: Base-Base interactions energy: -275.433 where: short stacking energy: -127.114 Base-Backbone interact. energy: 0.654 local terms energy: -224.953570 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -20.437 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: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -470.158543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.158543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.158543 (E_RNA) where: Base-Base interactions energy: -224.557 where: short stacking energy: -122.704 Base-Backbone interact. energy: 0.337 local terms energy: -191.938612 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -3.797 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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1167.839139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.839139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.039139 (E_RNA) where: Base-Base interactions energy: -740.457 where: short stacking energy: -311.825 Base-Backbone interact. energy: -1.462 local terms energy: -352.120359 where: bonds (distance) C4'-P energy: -64.018 bonds (distance) P-C4' energy: -70.817 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -95.759 Dist. restrs. and SS energy: -73.800 (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: 18 Temperature: 0.950000 Total energy: -1104.580297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.580297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.580297 (E_RNA) where: Base-Base interactions energy: -645.977 where: short stacking energy: -264.127 Base-Backbone interact. energy: 1.063 local terms energy: -333.665935 where: bonds (distance) C4'-P energy: -65.109 bonds (distance) P-C4' energy: -76.176 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -69.854 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1034.522639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.522639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.322639 (E_RNA) where: Base-Base interactions energy: -595.373 where: short stacking energy: -252.622 Base-Backbone interact. energy: -2.183 local terms energy: -294.766408 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -64.225 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -941.287982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.287982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.087982 (E_RNA) where: Base-Base interactions energy: -523.875 where: short stacking energy: -245.838 Base-Backbone interact. energy: -2.293 local terms energy: -281.919664 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -70.299 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -44.281 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -951.244221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.244221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.844221 (E_RNA) where: Base-Base interactions energy: -588.622 where: short stacking energy: -233.176 Base-Backbone interact. energy: -1.261 local terms energy: -274.961340 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -61.372 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -52.360 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -795.003156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.003156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.003156 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -192.258 Base-Backbone interact. energy: -0.613 local terms energy: -265.684477 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -43.019 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -816.579491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.579491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.779491 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -203.273 Base-Backbone interact. energy: -1.111 local terms energy: -256.398089 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -45.821 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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -704.909694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.909694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709694 (E_RNA) where: Base-Base interactions energy: -362.007 where: short stacking energy: -155.516 Base-Backbone interact. energy: 1.396 local terms energy: -238.098753 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -27.347 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: 18 Temperature: 1.300000 Total energy: -461.346997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.346997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.746997 (E_RNA) where: Base-Base interactions energy: -200.566 where: short stacking energy: -100.594 Base-Backbone interact. energy: 0.434 local terms energy: -203.614690 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -73.139 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -2.211 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -485.907964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.907964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.507964 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -119.697 Base-Backbone interact. energy: 0.666 local terms energy: -208.618998 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -66.770 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -5.628 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: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1152.022908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.022908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.822908 (E_RNA) where: Base-Base interactions energy: -709.166 where: short stacking energy: -329.633 Base-Backbone interact. energy: 0.812 local terms energy: -364.468968 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -67.352 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -59.909 tors. eta vs tors. theta energy: -94.820 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: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1146.420720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.420720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.220720 (E_RNA) where: Base-Base interactions energy: -680.893 where: short stacking energy: -290.142 Base-Backbone interact. energy: -1.378 local terms energy: -330.949737 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -70.750 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -84.161 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: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1033.938506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.938506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.338506 (E_RNA) where: Base-Base interactions energy: -581.255 where: short stacking energy: -242.910 Base-Backbone interact. energy: 2.194 local terms energy: -316.277237 where: bonds (distance) C4'-P energy: -72.953 bonds (distance) P-C4' energy: -68.737 flat angles C4'-P-C4' energy: -78.711 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -60.261 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -949.783136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.783136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.783136 (E_RNA) where: Base-Base interactions energy: -514.755 where: short stacking energy: -219.455 Base-Backbone interact. energy: -0.838 local terms energy: -290.189935 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -51.891 tors. eta vs tors. theta energy: -45.891 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -980.073855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.073855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.873855 (E_RNA) where: Base-Base interactions energy: -594.113 where: short stacking energy: -279.994 Base-Backbone interact. energy: -0.106 local terms energy: -306.655267 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -73.896 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: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -847.592909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.592909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.592909 (E_RNA) where: Base-Base interactions energy: -494.238 where: short stacking energy: -210.460 Base-Backbone interact. energy: -1.229 local terms energy: -262.126664 where: bonds (distance) C4'-P energy: -63.454 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -39.372 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -799.401675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.401675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.401675 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -185.753 Base-Backbone interact. energy: -0.295 local terms energy: -261.926829 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -69.645 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -39.912 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: 19 Temperature: 1.250000 Total energy: -747.468637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.468637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.668637 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -180.369 Base-Backbone interact. energy: -1.542 local terms energy: -224.415972 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -17.143 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -537.986557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.986557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.786557 (E_RNA) where: Base-Base interactions energy: -270.540 where: short stacking energy: -104.458 Base-Backbone interact. energy: -2.012 local terms energy: -186.234479 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -3.098 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -440.398409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.398409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.598409 (E_RNA) where: Base-Base interactions energy: -222.719 where: short stacking energy: -93.885 Base-Backbone interact. energy: -2.178 local terms energy: -177.701402 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: 6.799 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: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1171.260060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.260060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.260060 (E_RNA) where: Base-Base interactions energy: -688.437 where: short stacking energy: -299.263 Base-Backbone interact. energy: -1.161 local terms energy: -355.662031 where: bonds (distance) C4'-P energy: -71.543 bonds (distance) P-C4' energy: -72.409 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -89.008 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: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1113.482569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.482569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.282569 (E_RNA) where: Base-Base interactions energy: -709.369 where: short stacking energy: -308.001 Base-Backbone interact. energy: 2.297 local terms energy: -327.209781 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -82.567 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1087.656416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.656416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.456416 (E_RNA) where: Base-Base interactions energy: -625.563 where: short stacking energy: -258.289 Base-Backbone interact. energy: 2.639 local terms energy: -322.531934 where: bonds (distance) C4'-P energy: -67.591 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -48.760 tors. eta vs tors. theta energy: -72.072 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: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -950.442060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.442060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.842060 (E_RNA) where: Base-Base interactions energy: -517.010 where: short stacking energy: -222.622 Base-Backbone interact. energy: -1.685 local terms energy: -284.147840 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -59.355 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -988.837206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.837206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.437206 (E_RNA) where: Base-Base interactions energy: -615.231 where: short stacking energy: -238.981 Base-Backbone interact. energy: -1.419 local terms energy: -285.786796 where: bonds (distance) C4'-P energy: -70.760 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -62.380 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -877.207734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.207734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.607734 (E_RNA) where: Base-Base interactions energy: -499.968 where: short stacking energy: -234.392 Base-Backbone interact. energy: 1.921 local terms energy: -285.560437 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -50.130 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -842.512649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.512649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.912649 (E_RNA) where: Base-Base interactions energy: -448.913 where: short stacking energy: -200.231 Base-Backbone interact. energy: -0.664 local terms energy: -263.335938 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -71.460 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -42.268 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: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -740.522047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.522047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.322047 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -191.406 Base-Backbone interact. energy: -0.402 local terms energy: -233.843086 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -26.781 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: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -496.365190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.365190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.365190 (E_RNA) where: Base-Base interactions energy: -229.375 where: short stacking energy: -101.326 Base-Backbone interact. energy: -2.323 local terms energy: -192.667429 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -66.366 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: 1.551 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -353.384355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.384355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.984355 (E_RNA) where: Base-Base interactions energy: -125.833 where: short stacking energy: -96.979 Base-Backbone interact. energy: -2.094 local terms energy: -211.056911 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -2.438 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: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1180.954799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.954799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.154799 (E_RNA) where: Base-Base interactions energy: -687.922 where: short stacking energy: -312.324 Base-Backbone interact. energy: -1.631 local terms energy: -363.601630 where: bonds (distance) C4'-P energy: -74.045 bonds (distance) P-C4' energy: -66.569 flat angles C4'-P-C4' energy: -84.182 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -90.417 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: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1144.458650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.458650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.258650 (E_RNA) where: Base-Base interactions energy: -710.861 where: short stacking energy: -300.481 Base-Backbone interact. energy: -3.438 local terms energy: -350.959581 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -74.204 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -93.587 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1038.305172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.305172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.505172 (E_RNA) where: Base-Base interactions energy: -590.566 where: short stacking energy: -242.167 Base-Backbone interact. energy: -0.007 local terms energy: -301.932059 where: bonds (distance) C4'-P energy: -63.491 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -61.066 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -993.550790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.550790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.950790 (E_RNA) where: Base-Base interactions energy: -543.319 where: short stacking energy: -220.317 Base-Backbone interact. energy: -0.724 local terms energy: -310.907893 where: bonds (distance) C4'-P energy: -69.058 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -71.698 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -66.008 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -966.565029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.565029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.165029 (E_RNA) where: Base-Base interactions energy: -584.630 where: short stacking energy: -247.952 Base-Backbone interact. energy: 0.328 local terms energy: -295.862563 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -66.268 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -867.844157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.844157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.844157 (E_RNA) where: Base-Base interactions energy: -468.326 where: short stacking energy: -219.390 Base-Backbone interact. energy: 3.194 local terms energy: -276.712074 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -49.882 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: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -862.930482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.930482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.130482 (E_RNA) where: Base-Base interactions energy: -504.141 where: short stacking energy: -211.450 Base-Backbone interact. energy: -3.365 local terms energy: -263.625118 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -71.545 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -38.539 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: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -720.187401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.187401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787401 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -185.113 Base-Backbone interact. energy: 2.967 local terms energy: -234.749424 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -31.118 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -604.374916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.374916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174916 (E_RNA) where: Base-Base interactions energy: -295.252 where: short stacking energy: -104.555 Base-Backbone interact. energy: -2.049 local terms energy: -209.873931 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -7.451 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: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -366.660689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.660689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.860689 (E_RNA) where: Base-Base interactions energy: -159.089 where: short stacking energy: -75.333 Base-Backbone interact. energy: -2.964 local terms energy: -166.808327 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -4.504 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: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1167.333890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.333890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.933890 (E_RNA) where: Base-Base interactions energy: -741.305 where: short stacking energy: -323.185 Base-Backbone interact. energy: -2.482 local terms energy: -346.147735 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -76.902 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -92.544 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1150.524173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.524173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.124173 (E_RNA) where: Base-Base interactions energy: -682.107 where: short stacking energy: -288.558 Base-Backbone interact. energy: -1.495 local terms energy: -335.522684 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -69.145 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -57.624 tors. eta vs tors. theta energy: -80.923 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1036.774102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.774102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.374102 (E_RNA) where: Base-Base interactions energy: -581.562 where: short stacking energy: -263.840 Base-Backbone interact. energy: -0.526 local terms energy: -323.286258 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -76.756 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -65.803 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -962.769789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.769789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.569789 (E_RNA) where: Base-Base interactions energy: -530.373 where: short stacking energy: -233.430 Base-Backbone interact. energy: 0.408 local terms energy: -290.604510 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -73.733 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -53.322 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -956.539565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.539565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.339565 (E_RNA) where: Base-Base interactions energy: -594.276 where: short stacking energy: -273.868 Base-Backbone interact. energy: -0.097 local terms energy: -273.966792 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -66.078 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: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -850.417073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.417073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.017073 (E_RNA) where: Base-Base interactions energy: -479.951 where: short stacking energy: -229.711 Base-Backbone interact. energy: 6.759 local terms energy: -254.824385 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -47.220 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: 22 Temperature: 1.200000 Total energy: -801.445257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.445257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.245257 (E_RNA) where: Base-Base interactions energy: -455.757 where: short stacking energy: -218.412 Base-Backbone interact. energy: 0.248 local terms energy: -239.735814 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -36.378 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: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -762.862692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.862692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.262692 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -178.910 Base-Backbone interact. energy: -0.547 local terms energy: -231.935704 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -32.665 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -722.091093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.091093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891093 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -161.219 Base-Backbone interact. energy: 1.213 local terms energy: -205.021154 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -17.191 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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -503.599808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.599808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.999808 (E_RNA) where: Base-Base interactions energy: -255.246 where: short stacking energy: -135.264 Base-Backbone interact. energy: 2.964 local terms energy: -184.717647 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -13.725 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: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1187.688502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.688502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.488502 (E_RNA) where: Base-Base interactions energy: -738.226 where: short stacking energy: -325.241 Base-Backbone interact. energy: -0.394 local terms energy: -369.868295 where: bonds (distance) C4'-P energy: -81.257 bonds (distance) P-C4' energy: -76.737 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -98.604 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: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1161.569550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.569550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.569550 (E_RNA) where: Base-Base interactions energy: -684.556 where: short stacking energy: -300.001 Base-Backbone interact. energy: 0.617 local terms energy: -342.630790 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -69.625 flat angles C4'-P-C4' energy: -73.369 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -80.563 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1058.487332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.487332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.887332 (E_RNA) where: Base-Base interactions energy: -609.546 where: short stacking energy: -299.011 Base-Backbone interact. energy: -0.911 local terms energy: -318.430296 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -71.064 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -81.510 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: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1012.017607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.017607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.817607 (E_RNA) where: Base-Base interactions energy: -622.924 where: short stacking energy: -274.109 Base-Backbone interact. energy: -0.635 local terms energy: -309.258307 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -73.220 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -78.532 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -952.041275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.041275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.041275 (E_RNA) where: Base-Base interactions energy: -530.642 where: short stacking energy: -222.839 Base-Backbone interact. energy: -1.383 local terms energy: -276.016260 where: bonds (distance) C4'-P energy: -70.306 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -54.998 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: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -891.682974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.682974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.682974 (E_RNA) where: Base-Base interactions energy: -479.986 where: short stacking energy: -222.983 Base-Backbone interact. energy: -1.077 local terms energy: -275.620468 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -48.570 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -799.975610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.975610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.375610 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -181.489 Base-Backbone interact. energy: 0.483 local terms energy: -257.115757 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -66.289 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -37.900 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: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -792.924959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.924959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.524959 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -184.393 Base-Backbone interact. energy: -0.734 local terms energy: -233.000790 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -64.513 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -22.983 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: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -714.942388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.942388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342388 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -183.110 Base-Backbone interact. energy: -0.886 local terms energy: -225.776854 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -31.133 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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -533.415335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.415335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.615335 (E_RNA) where: Base-Base interactions energy: -255.148 where: short stacking energy: -110.709 Base-Backbone interact. energy: -1.339 local terms energy: -203.129186 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -65.168 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: 3.103 Dist. restrs. and SS energy: -73.800 (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: 24 Temperature: 0.900000 Total energy: -1201.759167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.759167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.559167 (E_RNA) where: Base-Base interactions energy: -768.950 where: short stacking energy: -322.424 Base-Backbone interact. energy: -3.630 local terms energy: -349.979316 where: bonds (distance) C4'-P energy: -60.855 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -91.529 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1183.989439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.989439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.989439 (E_RNA) where: Base-Base interactions energy: -703.157 where: short stacking energy: -311.927 Base-Backbone interact. energy: 1.948 local terms energy: -347.781376 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -53.199 tors. eta vs tors. theta energy: -88.865 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: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1061.775429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.775429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.375429 (E_RNA) where: Base-Base interactions energy: -606.921 where: short stacking energy: -267.508 Base-Backbone interact. energy: -0.459 local terms energy: -304.995288 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -63.907 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -71.747 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1031.169214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.169214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.569214 (E_RNA) where: Base-Base interactions energy: -633.071 where: short stacking energy: -283.639 Base-Backbone interact. energy: -1.616 local terms energy: -311.881738 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -80.079 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: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -970.306833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.306833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.106833 (E_RNA) where: Base-Base interactions energy: -547.193 where: short stacking energy: -211.360 Base-Backbone interact. energy: -1.385 local terms energy: -279.529257 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -69.359 flat angles C4'-P-C4' energy: -71.885 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -49.011 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -915.873301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.873301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.673301 (E_RNA) where: Base-Base interactions energy: -521.836 where: short stacking energy: -213.046 Base-Backbone interact. energy: -2.447 local terms energy: -267.389823 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -41.901 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -819.821136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.821136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.021136 (E_RNA) where: Base-Base interactions energy: -471.981 where: short stacking energy: -201.034 Base-Backbone interact. energy: -0.310 local terms energy: -246.730792 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -67.269 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -39.135 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: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -818.247694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.247694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.847694 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -176.059 Base-Backbone interact. energy: 2.708 local terms energy: -252.262922 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -39.156 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: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -701.794738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.794738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794738 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -174.078 Base-Backbone interact. energy: 3.092 local terms energy: -220.833805 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -37.227 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -660.702313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.702313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502313 (E_RNA) where: Base-Base interactions energy: -353.743 where: short stacking energy: -136.150 Base-Backbone interact. energy: -1.087 local terms energy: -199.672366 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -11.383 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: 25 Temperature: 0.900000 Total energy: -1175.712926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.712926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.512926 (E_RNA) where: Base-Base interactions energy: -741.972 where: short stacking energy: -312.241 Base-Backbone interact. energy: -1.372 local terms energy: -353.169160 where: bonds (distance) C4'-P energy: -73.403 bonds (distance) P-C4' energy: -69.208 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -89.061 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: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1190.982730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.982730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.782730 (E_RNA) where: Base-Base interactions energy: -704.252 where: short stacking energy: -323.658 Base-Backbone interact. energy: -0.414 local terms energy: -353.116445 where: bonds (distance) C4'-P energy: -65.470 bonds (distance) P-C4' energy: -69.508 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -95.037 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: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1058.774941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.774941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.774941 (E_RNA) where: Base-Base interactions energy: -609.216 where: short stacking energy: -272.606 Base-Backbone interact. energy: -0.605 local terms energy: -313.954267 where: bonds (distance) C4'-P energy: -68.457 bonds (distance) P-C4' energy: -71.437 flat angles C4'-P-C4' energy: -70.756 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -65.899 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: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1008.124929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.124929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.124929 (E_RNA) where: Base-Base interactions energy: -622.766 where: short stacking energy: -269.447 Base-Backbone interact. energy: -2.483 local terms energy: -301.875844 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: -81.000 (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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -964.453455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.453455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.053455 (E_RNA) where: Base-Base interactions energy: -540.760 where: short stacking energy: -249.786 Base-Backbone interact. energy: -1.529 local terms energy: -281.764721 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -72.376 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -61.967 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: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -964.978412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.978412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.578412 (E_RNA) where: Base-Base interactions energy: -533.138 where: short stacking energy: -223.282 Base-Backbone interact. energy: -0.952 local terms energy: -290.488573 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -58.917 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -862.594102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.594102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.794102 (E_RNA) where: Base-Base interactions energy: -465.640 where: short stacking energy: -210.862 Base-Backbone interact. energy: -1.047 local terms energy: -268.107255 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -51.897 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: 25 Temperature: 1.250000 Total energy: -812.861974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.861974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.261974 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -189.747 Base-Backbone interact. energy: 0.726 local terms energy: -243.511942 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -37.598 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: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -705.654756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.654756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854756 (E_RNA) where: Base-Base interactions energy: -367.312 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.848 local terms energy: -209.694786 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -28.378 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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -696.717476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.717476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.517476 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -165.767 Base-Backbone interact. energy: -2.111 local terms energy: -230.571831 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -32.419 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: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1213.411254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.411254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.011254 (E_RNA) where: Base-Base interactions energy: -731.045 where: short stacking energy: -326.319 Base-Backbone interact. energy: 0.486 local terms energy: -360.452114 where: bonds (distance) C4'-P energy: -70.209 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -75.092 flat angles P-C4'-P energy: -50.421 tors. eta vs tors. theta energy: -98.389 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1152.047535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.047535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.647535 (E_RNA) where: Base-Base interactions energy: -725.674 where: short stacking energy: -302.978 Base-Backbone interact. energy: -0.309 local terms energy: -348.663707 where: bonds (distance) C4'-P energy: -70.899 bonds (distance) P-C4' energy: -72.291 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: -85.995 Dist. restrs. and SS energy: -77.400 (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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1127.918343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.918343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.118343 (E_RNA) where: Base-Base interactions energy: -663.185 where: short stacking energy: -282.950 Base-Backbone interact. energy: -1.496 local terms energy: -326.437191 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -84.577 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1029.176364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.176364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.176364 (E_RNA) where: Base-Base interactions energy: -630.963 where: short stacking energy: -271.032 Base-Backbone interact. energy: -0.593 local terms energy: -316.619947 where: bonds (distance) C4'-P energy: -67.031 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -73.853 Dist. restrs. and SS energy: -81.000 (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: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -994.900050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.900050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.700050 (E_RNA) where: Base-Base interactions energy: -560.595 where: short stacking energy: -233.436 Base-Backbone interact. energy: -1.315 local terms energy: -290.790542 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -65.788 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -62.641 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -967.014022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.014022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.814022 (E_RNA) where: Base-Base interactions energy: -532.386 where: short stacking energy: -226.245 Base-Backbone interact. energy: -1.081 local terms energy: -291.346884 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -49.983 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -853.480447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.480447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.480447 (E_RNA) where: Base-Base interactions energy: -487.582 where: short stacking energy: -199.653 Base-Backbone interact. energy: 1.116 local terms energy: -241.014802 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -32.848 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: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -835.832594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.832594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.032594 (E_RNA) where: Base-Base interactions energy: -459.779 where: short stacking energy: -182.881 Base-Backbone interact. energy: -0.064 local terms energy: -230.189273 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -32.077 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: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -725.015354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.015354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015354 (E_RNA) where: Base-Base interactions energy: -375.139 where: short stacking energy: -146.576 Base-Backbone interact. energy: 1.519 local terms energy: -225.394630 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -26.226 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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -746.319892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.319892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.719892 (E_RNA) where: Base-Base interactions energy: -382.999 where: short stacking energy: -172.198 Base-Backbone interact. energy: 1.050 local terms energy: -243.770002 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -67.294 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -32.238 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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1197.715714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.715714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.915714 (E_RNA) where: Base-Base interactions energy: -715.422 where: short stacking energy: -332.517 Base-Backbone interact. energy: 0.439 local terms energy: -354.933171 where: bonds (distance) C4'-P energy: -69.721 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -93.171 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1183.541867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.541867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.141867 (E_RNA) where: Base-Base interactions energy: -690.504 where: short stacking energy: -294.423 Base-Backbone interact. energy: 0.395 local terms energy: -344.032758 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -70.050 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -91.818 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: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1151.049099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.049099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.649099 (E_RNA) where: Base-Base interactions energy: -717.553 where: short stacking energy: -323.491 Base-Backbone interact. energy: -6.301 local terms energy: -349.795218 where: bonds (distance) C4'-P energy: -63.366 bonds (distance) P-C4' energy: -69.619 flat angles C4'-P-C4' energy: -74.620 flat angles P-C4'-P energy: -46.812 tors. eta vs tors. theta energy: -95.377 Dist. restrs. and SS energy: -77.400 (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: 27 Temperature: 1.050000 Total energy: -1029.660087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.660087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.260087 (E_RNA) where: Base-Base interactions energy: -579.507 where: short stacking energy: -243.198 Base-Backbone interact. energy: -0.257 local terms energy: -300.496436 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -62.209 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -69.794 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1001.948283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.948283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.948283 (E_RNA) where: Base-Base interactions energy: -628.660 where: short stacking energy: -258.993 Base-Backbone interact. energy: -1.090 local terms energy: -291.198241 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -67.337 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: -81.000 (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: 27 Temperature: 1.150000 Total energy: -1013.050243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.050243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.250243 (E_RNA) where: Base-Base interactions energy: -587.822 where: short stacking energy: -231.825 Base-Backbone interact. energy: -1.909 local terms energy: -277.519261 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -55.614 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -869.361949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.361949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.561949 (E_RNA) where: Base-Base interactions energy: -489.016 where: short stacking energy: -202.033 Base-Backbone interact. energy: -1.206 local terms energy: -251.340688 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -36.905 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: 27 Temperature: 1.250000 Total energy: -857.956261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.956261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.156261 (E_RNA) where: Base-Base interactions energy: -463.225 where: short stacking energy: -191.196 Base-Backbone interact. energy: 3.482 local terms energy: -252.413079 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -34.595 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: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -757.218150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.218150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.418150 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -168.131 Base-Backbone interact. energy: -2.603 local terms energy: -215.596337 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -29.392 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -762.994569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.994569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.794569 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -183.468 Base-Backbone interact. energy: 0.131 local terms energy: -215.258606 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -43.764 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: 28 Temperature: 0.900000 Total energy: -1212.029106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.029106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.229106 (E_RNA) where: Base-Base interactions energy: -718.868 where: short stacking energy: -317.928 Base-Backbone interact. energy: -0.035 local terms energy: -365.326045 where: bonds (distance) C4'-P energy: -70.898 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -73.379 flat angles P-C4'-P energy: -54.330 tors. eta vs tors. theta energy: -100.045 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1200.750665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.750665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.950665 (E_RNA) where: Base-Base interactions energy: -699.443 where: short stacking energy: -319.966 Base-Backbone interact. energy: -1.564 local terms energy: -353.943097 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -79.293 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -95.670 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1124.042104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.042104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.842104 (E_RNA) where: Base-Base interactions energy: -701.007 where: short stacking energy: -289.248 Base-Backbone interact. energy: 1.091 local terms energy: -344.925540 where: bonds (distance) C4'-P energy: -67.327 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -84.980 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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1054.722530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.722530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.122530 (E_RNA) where: Base-Base interactions energy: -601.070 where: short stacking energy: -261.452 Base-Backbone interact. energy: -1.649 local terms energy: -304.403591 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -69.479 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -74.104 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1051.057227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.057227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.857227 (E_RNA) where: Base-Base interactions energy: -619.537 where: short stacking energy: -250.321 Base-Backbone interact. energy: 1.288 local terms energy: -290.607866 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -60.639 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -981.581599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.581599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.381599 (E_RNA) where: Base-Base interactions energy: -621.565 where: short stacking energy: -256.284 Base-Backbone interact. energy: -1.187 local terms energy: -279.630264 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -58.406 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -878.293855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.293855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.493855 (E_RNA) where: Base-Base interactions energy: -516.307 where: short stacking energy: -232.579 Base-Backbone interact. energy: 3.082 local terms energy: -237.269609 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -45.221 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: 28 Temperature: 1.250000 Total energy: -848.114098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.114098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.114098 (E_RNA) where: Base-Base interactions energy: -462.159 where: short stacking energy: -169.315 Base-Backbone interact. energy: -1.040 local terms energy: -240.915090 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -24.329 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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -786.358467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.358467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.758467 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -178.661 Base-Backbone interact. energy: 0.987 local terms energy: -221.639870 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -39.609 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: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -816.828315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.828315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.228315 (E_RNA) where: Base-Base interactions energy: -446.365 where: short stacking energy: -187.119 Base-Backbone interact. energy: -0.690 local terms energy: -231.173457 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -38.436 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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1245.183854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.183854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.983854 (E_RNA) where: Base-Base interactions energy: -754.655 where: short stacking energy: -341.469 Base-Backbone interact. energy: -0.036 local terms energy: -366.292538 where: bonds (distance) C4'-P energy: -75.078 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -91.890 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1205.020376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.020376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.820376 (E_RNA) where: Base-Base interactions energy: -711.635 where: short stacking energy: -322.757 Base-Backbone interact. energy: -1.250 local terms energy: -340.935746 where: bonds (distance) C4'-P energy: -61.238 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -83.963 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -88.434 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: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1112.905217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.905217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.505217 (E_RNA) where: Base-Base interactions energy: -717.059 where: short stacking energy: -306.744 Base-Backbone interact. energy: -2.393 local terms energy: -316.052936 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -66.685 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -80.702 Dist. restrs. and SS energy: -77.400 (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: 29 Temperature: 1.050000 Total energy: -1086.316694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.316694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.716694 (E_RNA) where: Base-Base interactions energy: -602.543 where: short stacking energy: -272.059 Base-Backbone interact. energy: 0.883 local terms energy: -337.056930 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -69.873 flat angles P-C4'-P energy: -55.949 tors. eta vs tors. theta energy: -78.909 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1026.018223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.018223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.418223 (E_RNA) where: Base-Base interactions energy: -589.265 where: short stacking energy: -247.132 Base-Backbone interact. energy: 1.211 local terms energy: -299.364147 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -70.030 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -70.501 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -926.284614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.284614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.284614 (E_RNA) where: Base-Base interactions energy: -580.789 where: short stacking energy: -262.816 Base-Backbone interact. energy: -1.115 local terms energy: -263.381241 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: -81.000 (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: 29 Temperature: 1.200000 Total energy: -887.063192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.063192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.063192 (E_RNA) where: Base-Base interactions energy: -493.364 where: short stacking energy: -203.606 Base-Backbone interact. energy: 0.470 local terms energy: -268.169055 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -65.800 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -46.793 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -848.277904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.277904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.877904 (E_RNA) where: Base-Base interactions energy: -477.485 where: short stacking energy: -205.167 Base-Backbone interact. energy: -0.984 local terms energy: -220.408661 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -45.024 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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -813.429231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.429231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.629231 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -197.629 Base-Backbone interact. energy: -2.200 local terms energy: -238.584519 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -32.578 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -839.441832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.441832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.241832 (E_RNA) where: Base-Base interactions energy: -479.982 where: short stacking energy: -210.693 Base-Backbone interact. energy: 2.871 local terms energy: -220.131076 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -43.979 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: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1264.120818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.120818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.920818 (E_RNA) where: Base-Base interactions energy: -742.067 where: short stacking energy: -317.987 Base-Backbone interact. energy: -0.794 local terms energy: -370.059584 where: bonds (distance) C4'-P energy: -70.609 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -82.121 flat angles P-C4'-P energy: -57.006 tors. eta vs tors. theta energy: -96.770 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1210.377294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.377294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.377294 (E_RNA) where: Base-Base interactions energy: -728.972 where: short stacking energy: -323.105 Base-Backbone interact. energy: -0.755 local terms energy: -354.650325 where: bonds (distance) C4'-P energy: -65.507 bonds (distance) P-C4' energy: -68.942 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -48.056 tors. eta vs tors. theta energy: -93.124 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: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1097.548864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.548864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.948864 (E_RNA) where: Base-Base interactions energy: -668.062 where: short stacking energy: -292.681 Base-Backbone interact. energy: -0.916 local terms energy: -352.970863 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -71.306 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -90.621 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: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1082.916365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.916365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.116365 (E_RNA) where: Base-Base interactions energy: -616.299 where: short stacking energy: -287.148 Base-Backbone interact. energy: 0.171 local terms energy: -320.988496 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -69.954 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -88.825 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1056.780477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.780477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.180477 (E_RNA) where: Base-Base interactions energy: -616.833 where: short stacking energy: -257.533 Base-Backbone interact. energy: -1.400 local terms energy: -290.947635 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -71.024 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -62.337 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -964.104336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.104336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.904336 (E_RNA) where: Base-Base interactions energy: -614.106 where: short stacking energy: -265.030 Base-Backbone interact. energy: -1.343 local terms energy: -269.454970 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -56.146 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: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -890.368233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.368233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.168233 (E_RNA) where: Base-Base interactions energy: -488.227 where: short stacking energy: -208.415 Base-Backbone interact. energy: -1.769 local terms energy: -258.172044 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -36.988 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -869.747000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.747000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.947000 (E_RNA) where: Base-Base interactions energy: -494.151 where: short stacking energy: -208.916 Base-Backbone interact. energy: -2.269 local terms energy: -245.527054 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.967 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: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -863.424343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.424343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.424343 (E_RNA) where: Base-Base interactions energy: -471.520 where: short stacking energy: -222.371 Base-Backbone interact. energy: 3.120 local terms energy: -251.024323 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -53.239 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: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -807.734432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.734432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.134432 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -191.666 Base-Backbone interact. energy: -1.140 local terms energy: -228.264104 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -32.643 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1269.461094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.461094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.661094 (E_RNA) where: Base-Base interactions energy: -762.014 where: short stacking energy: -311.148 Base-Backbone interact. energy: -0.958 local terms energy: -360.689090 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -76.631 flat angles C4'-P-C4' energy: -76.246 flat angles P-C4'-P energy: -55.370 tors. eta vs tors. theta energy: -92.870 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1172.168765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.168765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.168765 (E_RNA) where: Base-Base interactions energy: -698.849 where: short stacking energy: -303.007 Base-Backbone interact. energy: -2.014 local terms energy: -345.306128 where: bonds (distance) C4'-P energy: -65.467 bonds (distance) P-C4' energy: -68.959 flat angles C4'-P-C4' energy: -77.007 flat angles P-C4'-P energy: -50.893 tors. eta vs tors. theta energy: -82.979 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1149.412813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.412813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.612813 (E_RNA) where: Base-Base interactions energy: -732.480 where: short stacking energy: -314.231 Base-Backbone interact. energy: -1.610 local terms energy: -341.522605 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -49.849 tors. eta vs tors. theta energy: -93.038 Dist. restrs. and SS energy: -73.800 (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: 31 Temperature: 1.050000 Total energy: -1080.007910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.007910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.207910 (E_RNA) where: Base-Base interactions energy: -633.870 where: short stacking energy: -265.407 Base-Backbone interact. energy: 1.029 local terms energy: -301.365962 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -78.099 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -69.649 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: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1025.296057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.296057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.096057 (E_RNA) where: Base-Base interactions energy: -601.708 where: short stacking energy: -243.318 Base-Backbone interact. energy: -0.174 local terms energy: -281.213518 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -58.876 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: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -958.342446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.342446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.342446 (E_RNA) where: Base-Base interactions energy: -580.504 where: short stacking energy: -245.092 Base-Backbone interact. energy: -1.074 local terms energy: -286.764020 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -77.500 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -70.564 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: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -934.868733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.868733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.468733 (E_RNA) where: Base-Base interactions energy: -503.551 where: short stacking energy: -220.910 Base-Backbone interact. energy: -0.603 local terms energy: -290.314485 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -74.279 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -50.133 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: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -917.899212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.899212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.699212 (E_RNA) where: Base-Base interactions energy: -493.805 where: short stacking energy: -215.747 Base-Backbone interact. energy: 0.668 local terms energy: -273.561709 where: bonds (distance) C4'-P energy: -70.644 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -44.388 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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -828.009480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.009480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.009480 (E_RNA) where: Base-Base interactions energy: -477.670 where: short stacking energy: -189.565 Base-Backbone interact. energy: -1.655 local terms energy: -222.684056 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -31.370 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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -818.182584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.182584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.182584 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -184.497 Base-Backbone interact. energy: -1.655 local terms energy: -239.732428 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -45.500 tors. eta vs tors. theta energy: -25.983 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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1303.731144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.731144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.531144 (E_RNA) where: Base-Base interactions energy: -783.601 where: short stacking energy: -343.445 Base-Backbone interact. energy: -3.972 local terms energy: -364.957919 where: bonds (distance) C4'-P energy: -73.032 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -72.742 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -99.308 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: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1225.666982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.666982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.666982 (E_RNA) where: Base-Base interactions energy: -732.977 where: short stacking energy: -324.471 Base-Backbone interact. energy: -0.743 local terms energy: -365.946384 where: bonds (distance) C4'-P energy: -72.486 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -75.272 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -95.705 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1084.781344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.781344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.181344 (E_RNA) where: Base-Base interactions energy: -632.523 where: short stacking energy: -255.485 Base-Backbone interact. energy: -1.844 local terms energy: -302.814363 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -70.212 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -65.525 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: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1125.397124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.397124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.197124 (E_RNA) where: Base-Base interactions energy: -716.030 where: short stacking energy: -310.369 Base-Backbone interact. energy: 1.410 local terms energy: -331.577190 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -64.983 flat angles C4'-P-C4' energy: -75.308 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -94.356 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1051.043482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.043482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.843482 (E_RNA) where: Base-Base interactions energy: -594.691 where: short stacking energy: -269.199 Base-Backbone interact. energy: 0.854 local terms energy: -315.006492 where: bonds (distance) C4'-P energy: -64.215 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -69.963 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -954.787068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.787068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.987068 (E_RNA) where: Base-Base interactions energy: -589.704 where: short stacking energy: -222.642 Base-Backbone interact. energy: -2.990 local terms energy: -279.292789 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: -82.800 (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: 32 Temperature: 1.200000 Total energy: -951.635291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.635291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.435291 (E_RNA) where: Base-Base interactions energy: -523.718 where: short stacking energy: -225.628 Base-Backbone interact. energy: -0.736 local terms energy: -284.981749 where: bonds (distance) C4'-P energy: -61.288 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -65.056 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -916.197313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.197313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.197313 (E_RNA) where: Base-Base interactions energy: -525.800 where: short stacking energy: -218.934 Base-Backbone interact. energy: -1.173 local terms energy: -245.224028 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -47.531 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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -848.812964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.812964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.812964 (E_RNA) where: Base-Base interactions energy: -459.916 where: short stacking energy: -217.093 Base-Backbone interact. energy: 2.339 local terms energy: -247.236385 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -36.612 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: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -738.249696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.249696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.449696 (E_RNA) where: Base-Base interactions energy: -396.607 where: short stacking energy: -175.684 Base-Backbone interact. energy: 3.318 local terms energy: -217.161000 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -19.849 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1273.906420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.906420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.506420 (E_RNA) where: Base-Base interactions energy: -760.709 where: short stacking energy: -329.409 Base-Backbone interact. energy: -3.495 local terms energy: -360.302590 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -68.009 flat angles C4'-P-C4' energy: -75.437 flat angles P-C4'-P energy: -50.797 tors. eta vs tors. theta energy: -103.692 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1223.952915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.952915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.352915 (E_RNA) where: Base-Base interactions energy: -731.584 where: short stacking energy: -332.944 Base-Backbone interact. energy: -1.020 local terms energy: -361.748132 where: bonds (distance) C4'-P energy: -74.116 bonds (distance) P-C4' energy: -75.504 flat angles C4'-P-C4' energy: -73.519 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -98.025 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1078.307491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.307491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.907491 (E_RNA) where: Base-Base interactions energy: -614.364 where: short stacking energy: -269.988 Base-Backbone interact. energy: -1.283 local terms energy: -322.260365 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -74.082 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -60.384 tors. eta vs tors. theta energy: -59.857 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: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1125.986814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.986814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.586814 (E_RNA) where: Base-Base interactions energy: -708.991 where: short stacking energy: -310.041 Base-Backbone interact. energy: 0.077 local terms energy: -339.673365 where: bonds (distance) C4'-P energy: -66.960 bonds (distance) P-C4' energy: -64.242 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -91.433 Dist. restrs. and SS energy: -77.400 (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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1050.931134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.931134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.931134 (E_RNA) where: Base-Base interactions energy: -610.144 where: short stacking energy: -240.820 Base-Backbone interact. energy: 0.109 local terms energy: -296.896523 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -67.924 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -74.140 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: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -970.345393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.345393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.945393 (E_RNA) where: Base-Base interactions energy: -537.387 where: short stacking energy: -243.157 Base-Backbone interact. energy: -1.484 local terms energy: -282.074098 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -62.805 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -933.076016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.076016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.076016 (E_RNA) where: Base-Base interactions energy: -597.228 where: short stacking energy: -215.496 Base-Backbone interact. energy: -0.989 local terms energy: -253.858556 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: -81.000 (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: 33 Temperature: 1.250000 Total energy: -875.818986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.818986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.418986 (E_RNA) where: Base-Base interactions energy: -480.468 where: short stacking energy: -211.774 Base-Backbone interact. energy: -1.999 local terms energy: -252.952290 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -47.883 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -866.342452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.342452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.942452 (E_RNA) where: Base-Base interactions energy: -462.788 where: short stacking energy: -194.779 Base-Backbone interact. energy: -1.151 local terms energy: -253.003268 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -47.840 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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -710.798757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.798757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.198757 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -151.768 Base-Backbone interact. energy: 3.698 local terms energy: -208.311200 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -18.250 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1293.763584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.763584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.363584 (E_RNA) where: Base-Base interactions energy: -780.911 where: short stacking energy: -349.833 Base-Backbone interact. energy: -2.881 local terms energy: -360.571868 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -67.171 flat angles C4'-P-C4' energy: -75.674 flat angles P-C4'-P energy: -51.671 tors. eta vs tors. theta energy: -101.441 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1198.111633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.111633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.711633 (E_RNA) where: Base-Base interactions energy: -724.350 where: short stacking energy: -311.566 Base-Backbone interact. energy: 3.790 local terms energy: -346.151290 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -71.295 flat angles P-C4'-P energy: -58.561 tors. eta vs tors. theta energy: -83.827 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: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1143.357514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.357514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.157514 (E_RNA) where: Base-Base interactions energy: -708.031 where: short stacking energy: -297.096 Base-Backbone interact. energy: -0.891 local terms energy: -355.235715 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -74.627 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -102.182 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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1038.842219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.842219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.042219 (E_RNA) where: Base-Base interactions energy: -588.057 where: short stacking energy: -273.290 Base-Backbone interact. energy: -0.088 local terms energy: -304.897638 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -61.177 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1114.346933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.346933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.946933 (E_RNA) where: Base-Base interactions energy: -655.487 where: short stacking energy: -270.926 Base-Backbone interact. energy: -0.649 local terms energy: -308.811514 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -74.819 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -70.078 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: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -960.909107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.909107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.109107 (E_RNA) where: Base-Base interactions energy: -535.463 where: short stacking energy: -250.104 Base-Backbone interact. energy: 0.643 local terms energy: -280.289598 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -62.384 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -915.516771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.516771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.516771 (E_RNA) where: Base-Base interactions energy: -550.963 where: short stacking energy: -220.169 Base-Backbone interact. energy: -0.263 local terms energy: -283.290915 where: bonds (distance) C4'-P energy: -61.087 bonds (distance) P-C4' energy: -69.985 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: -81.000 (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: 34 Temperature: 1.250000 Total energy: -907.383363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.383363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.583363 (E_RNA) where: Base-Base interactions energy: -493.447 where: short stacking energy: -212.906 Base-Backbone interact. energy: 1.619 local terms energy: -269.755104 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -49.496 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -886.957302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.957302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.357302 (E_RNA) where: Base-Base interactions energy: -490.048 where: short stacking energy: -209.743 Base-Backbone interact. energy: 6.207 local terms energy: -255.516684 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -47.204 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: 34 Temperature: 1.350000 Total energy: -726.908694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.908694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908694 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -155.964 Base-Backbone interact. energy: 0.996 local terms energy: -224.127858 where: bonds (distance) C4'-P energy: -64.169 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -24.179 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: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1261.359770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.359770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.759770 (E_RNA) where: Base-Base interactions energy: -758.738 where: short stacking energy: -319.078 Base-Backbone interact. energy: -1.564 local terms energy: -353.457471 where: bonds (distance) C4'-P energy: -65.439 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -76.710 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -97.937 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: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1184.475707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.475707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.875707 (E_RNA) where: Base-Base interactions energy: -693.495 where: short stacking energy: -315.463 Base-Backbone interact. energy: -1.887 local terms energy: -359.493770 where: bonds (distance) C4'-P energy: -62.076 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -57.910 tors. eta vs tors. theta energy: -94.863 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: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1172.993169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.993169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.793169 (E_RNA) where: Base-Base interactions energy: -736.063 where: short stacking energy: -322.401 Base-Backbone interact. energy: -2.207 local terms energy: -355.523211 where: bonds (distance) C4'-P energy: -64.115 bonds (distance) P-C4' energy: -70.746 flat angles C4'-P-C4' energy: -77.799 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -97.072 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: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1107.136514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.136514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.336514 (E_RNA) where: Base-Base interactions energy: -651.427 where: short stacking energy: -271.897 Base-Backbone interact. energy: -1.312 local terms energy: -308.596906 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -75.877 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1036.918808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.918808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.918808 (E_RNA) where: Base-Base interactions energy: -585.228 where: short stacking energy: -255.574 Base-Backbone interact. energy: -1.650 local terms energy: -306.040051 where: bonds (distance) C4'-P energy: -62.749 bonds (distance) P-C4' energy: -71.489 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -61.553 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1000.742569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.742569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.342569 (E_RNA) where: Base-Base interactions energy: -578.947 where: short stacking energy: -259.612 Base-Backbone interact. energy: 1.735 local terms energy: -274.130722 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -63.872 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -896.415457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.415457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.615457 (E_RNA) where: Base-Base interactions energy: -525.234 where: short stacking energy: -208.637 Base-Backbone interact. energy: -1.905 local terms energy: -268.477078 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -50.135 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -927.673755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.673755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.073755 (E_RNA) where: Base-Base interactions energy: -524.366 where: short stacking energy: -223.916 Base-Backbone interact. energy: -0.737 local terms energy: -254.971428 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -50.757 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: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -883.477759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.477759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.277759 (E_RNA) where: Base-Base interactions energy: -484.166 where: short stacking energy: -206.066 Base-Backbone interact. energy: -1.252 local terms energy: -246.860065 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -50.251 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: 35 Temperature: 1.350000 Total energy: -756.275978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.275978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.675978 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -177.240 Base-Backbone interact. energy: 5.810 local terms energy: -234.077875 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -38.661 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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1282.145199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.145199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.945199 (E_RNA) where: Base-Base interactions energy: -761.830 where: short stacking energy: -321.182 Base-Backbone interact. energy: -0.648 local terms energy: -368.467121 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -79.460 flat angles C4'-P-C4' energy: -76.128 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -95.942 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: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1202.193565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.193565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.793565 (E_RNA) where: Base-Base interactions energy: -724.607 where: short stacking energy: -300.406 Base-Backbone interact. energy: -0.417 local terms energy: -345.769390 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -71.135 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -89.618 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: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1139.422545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.422545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.222545 (E_RNA) where: Base-Base interactions energy: -716.625 where: short stacking energy: -313.843 Base-Backbone interact. energy: -0.850 local terms energy: -342.747469 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -73.101 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -95.703 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1101.841924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.841924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.841924 (E_RNA) where: Base-Base interactions energy: -648.493 where: short stacking energy: -278.025 Base-Backbone interact. energy: -2.392 local terms energy: -306.956946 where: bonds (distance) C4'-P energy: -66.826 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -77.070 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -65.746 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1037.418997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.418997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.218997 (E_RNA) where: Base-Base interactions energy: -605.062 where: short stacking energy: -259.688 Base-Backbone interact. energy: 0.096 local terms energy: -290.253068 where: bonds (distance) C4'-P energy: -71.785 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -63.276 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1013.752174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.752174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.352174 (E_RNA) where: Base-Base interactions energy: -582.983 where: short stacking energy: -231.094 Base-Backbone interact. energy: -1.843 local terms energy: -279.526226 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -73.819 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -58.791 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1011.559961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.559961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.159961 (E_RNA) where: Base-Base interactions energy: -548.713 where: short stacking energy: -235.589 Base-Backbone interact. energy: 2.779 local terms energy: -316.225569 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -63.689 flat angles C4'-P-C4' energy: -75.724 flat angles P-C4'-P energy: -50.443 tors. eta vs tors. theta energy: -64.468 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -834.064934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.064934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.664934 (E_RNA) where: Base-Base interactions energy: -503.353 where: short stacking energy: -225.487 Base-Backbone interact. energy: -1.744 local terms energy: -233.568325 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -42.454 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: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -879.962311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.962311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.562311 (E_RNA) where: Base-Base interactions energy: -463.055 where: short stacking energy: -210.969 Base-Backbone interact. energy: -2.021 local terms energy: -274.485648 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -65.705 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -46.416 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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -739.164888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.164888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.364888 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -169.948 Base-Backbone interact. energy: 1.196 local terms energy: -212.565053 where: bonds (distance) C4'-P energy: -60.880 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -32.335 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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1285.062103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.062103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.462103 (E_RNA) where: Base-Base interactions energy: -763.641 where: short stacking energy: -339.568 Base-Backbone interact. energy: -1.257 local terms energy: -372.564378 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -75.169 flat angles C4'-P-C4' energy: -74.962 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -106.843 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1225.356658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.356658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.956658 (E_RNA) where: Base-Base interactions energy: -739.044 where: short stacking energy: -331.007 Base-Backbone interact. energy: -1.633 local terms energy: -353.278994 where: bonds (distance) C4'-P energy: -67.822 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -77.296 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -98.706 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: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1138.875608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.875608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.475608 (E_RNA) where: Base-Base interactions energy: -716.915 where: short stacking energy: -315.216 Base-Backbone interact. energy: -1.522 local terms energy: -343.038654 where: bonds (distance) C4'-P energy: -69.330 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -99.102 Dist. restrs. and SS energy: -77.400 (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: 37 Temperature: 1.050000 Total energy: -1090.161504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.161504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.561504 (E_RNA) where: Base-Base interactions energy: -639.367 where: short stacking energy: -297.773 Base-Backbone interact. energy: -0.678 local terms energy: -311.516542 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -75.783 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1098.468765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.468765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.268765 (E_RNA) where: Base-Base interactions energy: -649.417 where: short stacking energy: -268.717 Base-Backbone interact. energy: -2.259 local terms energy: -304.593134 where: bonds (distance) C4'-P energy: -68.625 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -78.334 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1069.435008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.435008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.235008 (E_RNA) where: Base-Base interactions energy: -620.942 where: short stacking energy: -291.957 Base-Backbone interact. energy: 0.640 local terms energy: -297.932602 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -74.120 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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -967.530406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.530406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.330406 (E_RNA) where: Base-Base interactions energy: -551.888 where: short stacking energy: -228.090 Base-Backbone interact. energy: -1.407 local terms energy: -263.035298 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -61.764 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -883.883052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.883052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.283052 (E_RNA) where: Base-Base interactions energy: -529.785 where: short stacking energy: -213.773 Base-Backbone interact. energy: 0.358 local terms energy: -251.856169 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -45.297 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -891.536344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.536344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.736344 (E_RNA) where: Base-Base interactions energy: -486.873 where: short stacking energy: -194.810 Base-Backbone interact. energy: -1.456 local terms energy: -257.407350 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -42.593 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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -770.745220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.745220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.745220 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -186.899 Base-Backbone interact. energy: 2.414 local terms energy: -211.177965 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -31.317 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: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1282.397933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.397933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.997933 (E_RNA) where: Base-Base interactions energy: -771.036 where: short stacking energy: -313.462 Base-Backbone interact. energy: -1.009 local terms energy: -360.953048 where: bonds (distance) C4'-P energy: -65.388 bonds (distance) P-C4' energy: -68.682 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -51.666 tors. eta vs tors. theta energy: -95.592 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1219.865742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.865742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.665742 (E_RNA) where: Base-Base interactions energy: -726.289 where: short stacking energy: -326.923 Base-Backbone interact. energy: -0.286 local terms energy: -360.091058 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -80.149 flat angles P-C4'-P energy: -51.699 tors. eta vs tors. theta energy: -100.388 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: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1139.962804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.962804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.762804 (E_RNA) where: Base-Base interactions energy: -706.952 where: short stacking energy: -309.669 Base-Backbone interact. energy: 0.083 local terms energy: -353.894255 where: bonds (distance) C4'-P energy: -77.437 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -74.394 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -97.714 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1043.747694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.747694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.547694 (E_RNA) where: Base-Base interactions energy: -578.347 where: short stacking energy: -267.677 Base-Backbone interact. energy: -1.569 local terms energy: -330.630736 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -50.738 tors. eta vs tors. theta energy: -76.404 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1076.426152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.426152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.626152 (E_RNA) where: Base-Base interactions energy: -650.669 where: short stacking energy: -268.038 Base-Backbone interact. energy: 0.036 local terms energy: -288.992512 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -63.493 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -69.948 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: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1023.847518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.847518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.447518 (E_RNA) where: Base-Base interactions energy: -563.525 where: short stacking energy: -255.898 Base-Backbone interact. energy: -0.566 local terms energy: -310.356960 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -64.264 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: 38 Temperature: 1.200000 Total energy: -989.249860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.249860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.849860 (E_RNA) where: Base-Base interactions energy: -544.300 where: short stacking energy: -245.063 Base-Backbone interact. energy: -0.507 local terms energy: -295.041928 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -68.202 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -61.333 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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -893.380419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.380419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.380419 (E_RNA) where: Base-Base interactions energy: -517.055 where: short stacking energy: -201.548 Base-Backbone interact. energy: -1.406 local terms energy: -266.919398 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -63.286 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -40.935 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: 38 Temperature: 1.300000 Total energy: -883.405042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.405042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.205042 (E_RNA) where: Base-Base interactions energy: -503.770 where: short stacking energy: -211.922 Base-Backbone interact. energy: 0.066 local terms energy: -228.501686 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -40.535 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: 38 Temperature: 1.350000 Total energy: -788.339663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.339663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.939663 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -164.387 Base-Backbone interact. energy: 4.449 local terms energy: -228.394838 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -43.895 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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1284.788328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.788328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.588328 (E_RNA) where: Base-Base interactions energy: -774.140 where: short stacking energy: -336.237 Base-Backbone interact. energy: 0.803 local terms energy: -360.251401 where: bonds (distance) C4'-P energy: -74.482 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -68.903 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -94.503 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1198.494670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.494670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.094670 (E_RNA) where: Base-Base interactions energy: -730.633 where: short stacking energy: -287.755 Base-Backbone interact. energy: 1.914 local terms energy: -338.375187 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -70.808 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -47.693 tors. eta vs tors. theta energy: -88.730 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1127.019331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.019331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.819331 (E_RNA) where: Base-Base interactions energy: -718.470 where: short stacking energy: -315.213 Base-Backbone interact. energy: -1.642 local terms energy: -327.707612 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -94.522 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1180.907921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.907921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.707921 (E_RNA) where: Base-Base interactions energy: -704.989 where: short stacking energy: -284.815 Base-Backbone interact. energy: -1.488 local terms energy: -332.230959 where: bonds (distance) C4'-P energy: -56.075 bonds (distance) P-C4' energy: -63.704 flat angles C4'-P-C4' energy: -72.900 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -84.498 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1036.506476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.506476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.106476 (E_RNA) where: Base-Base interactions energy: -595.338 where: short stacking energy: -258.265 Base-Backbone interact. energy: -0.448 local terms energy: -300.320008 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -72.369 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -73.493 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: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1051.519368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.519368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.119368 (E_RNA) where: Base-Base interactions energy: -615.705 where: short stacking energy: -288.021 Base-Backbone interact. energy: -0.738 local terms energy: -285.675875 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -68.943 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -80.530 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: 39 Temperature: 1.200000 Total energy: -935.419346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.419346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.619346 (E_RNA) where: Base-Base interactions energy: -514.217 where: short stacking energy: -226.343 Base-Backbone interact. energy: 1.507 local terms energy: -276.909565 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -50.836 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -903.379871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.379871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.979871 (E_RNA) where: Base-Base interactions energy: -495.810 where: short stacking energy: -214.410 Base-Backbone interact. energy: -0.186 local terms energy: -257.983835 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -69.498 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -46.983 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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -798.192323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.192323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.992323 (E_RNA) where: Base-Base interactions energy: -477.391 where: short stacking energy: -205.016 Base-Backbone interact. energy: 0.253 local terms energy: -232.854483 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -39.009 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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -805.589469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.589469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.589469 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -165.057 Base-Backbone interact. energy: 1.395 local terms energy: -224.816551 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -31.017 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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1297.331608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.331608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.131608 (E_RNA) where: Base-Base interactions energy: -763.022 where: short stacking energy: -331.271 Base-Backbone interact. energy: -1.533 local terms energy: -381.576705 where: bonds (distance) C4'-P energy: -67.577 bonds (distance) P-C4' energy: -79.081 flat angles C4'-P-C4' energy: -78.238 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -104.675 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1206.355978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.355978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.155978 (E_RNA) where: Base-Base interactions energy: -736.889 where: short stacking energy: -332.169 Base-Backbone interact. energy: 0.645 local terms energy: -336.911785 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -98.453 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1210.644241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.644241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.244241 (E_RNA) where: Base-Base interactions energy: -724.373 where: short stacking energy: -294.939 Base-Backbone interact. energy: 1.219 local terms energy: -347.090444 where: bonds (distance) C4'-P energy: -69.124 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -76.840 flat angles P-C4'-P energy: -49.765 tors. eta vs tors. theta energy: -93.244 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: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1144.352171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.352171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.952171 (E_RNA) where: Base-Base interactions energy: -721.008 where: short stacking energy: -310.644 Base-Backbone interact. energy: -2.079 local terms energy: -343.865516 where: bonds (distance) C4'-P energy: -61.248 bonds (distance) P-C4' energy: -66.525 flat angles C4'-P-C4' energy: -70.908 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -99.257 Dist. restrs. and SS energy: -77.400 (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: 40 Temperature: 1.100000 Total energy: -1084.843867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.843867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.043867 (E_RNA) where: Base-Base interactions energy: -623.220 where: short stacking energy: -282.430 Base-Backbone interact. energy: -0.213 local terms energy: -315.610743 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -77.029 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1035.875375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.875375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.275375 (E_RNA) where: Base-Base interactions energy: -604.913 where: short stacking energy: -235.166 Base-Backbone interact. energy: 2.309 local terms energy: -294.671721 where: bonds (distance) C4'-P energy: -70.641 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -66.985 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -949.268020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.268020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.868020 (E_RNA) where: Base-Base interactions energy: -520.951 where: short stacking energy: -232.922 Base-Backbone interact. energy: 1.709 local terms energy: -280.626122 where: bonds (distance) C4'-P energy: -61.114 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -49.263 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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -910.517805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.517805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.117805 (E_RNA) where: Base-Base interactions energy: -483.033 where: short stacking energy: -207.863 Base-Backbone interact. energy: 0.070 local terms energy: -278.154545 where: bonds (distance) C4'-P energy: -63.473 bonds (distance) P-C4' energy: -70.735 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -44.097 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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -816.265193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.265193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.865193 (E_RNA) where: Base-Base interactions energy: -457.115 where: short stacking energy: -187.297 Base-Backbone interact. energy: -0.441 local terms energy: -218.309312 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -36.352 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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -763.553754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.553754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.953754 (E_RNA) where: Base-Base interactions energy: -462.642 where: short stacking energy: -178.859 Base-Backbone interact. energy: 2.066 local terms energy: -218.377866 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.640 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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1291.885106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.885106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.685106 (E_RNA) where: Base-Base interactions energy: -766.438 where: short stacking energy: -330.177 Base-Backbone interact. energy: -2.724 local terms energy: -371.523573 where: bonds (distance) C4'-P energy: -62.200 bonds (distance) P-C4' energy: -73.050 flat angles C4'-P-C4' energy: -74.857 flat angles P-C4'-P energy: -55.922 tors. eta vs tors. theta energy: -105.495 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: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1253.821158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.821158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.821158 (E_RNA) where: Base-Base interactions energy: -759.338 where: short stacking energy: -311.714 Base-Backbone interact. energy: -0.470 local terms energy: -350.013102 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -70.120 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -93.192 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: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1177.246019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.246019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.446019 (E_RNA) where: Base-Base interactions energy: -707.226 where: short stacking energy: -302.493 Base-Backbone interact. energy: -1.497 local terms energy: -340.722550 where: bonds (distance) C4'-P energy: -62.639 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -77.934 flat angles P-C4'-P energy: -47.093 tors. eta vs tors. theta energy: -95.837 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1141.258907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.258907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.858907 (E_RNA) where: Base-Base interactions energy: -636.956 where: short stacking energy: -277.779 Base-Backbone interact. energy: -2.951 local terms energy: -351.951682 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -53.363 tors. eta vs tors. theta energy: -91.306 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1082.853736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.853736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.253736 (E_RNA) where: Base-Base interactions energy: -688.301 where: short stacking energy: -276.519 Base-Backbone interact. energy: -2.294 local terms energy: -316.658634 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -94.744 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1016.959549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.959549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.759549 (E_RNA) where: Base-Base interactions energy: -598.980 where: short stacking energy: -261.365 Base-Backbone interact. energy: 0.904 local terms energy: -285.684091 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -64.580 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -932.512398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.512398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.312398 (E_RNA) where: Base-Base interactions energy: -507.815 where: short stacking energy: -226.909 Base-Backbone interact. energy: 0.074 local terms energy: -282.571797 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -61.013 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -63.829 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: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -918.649934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.649934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.849934 (E_RNA) where: Base-Base interactions energy: -502.786 where: short stacking energy: -222.003 Base-Backbone interact. energy: -1.333 local terms energy: -268.731008 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -71.502 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -48.438 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -837.463570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.463570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.863570 (E_RNA) where: Base-Base interactions energy: -458.225 where: short stacking energy: -166.272 Base-Backbone interact. energy: -3.192 local terms energy: -237.445979 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -23.934 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -676.231760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.231760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.031760 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -169.863 Base-Backbone interact. energy: 3.338 local terms energy: -216.364267 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -34.040 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1283.058428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.058428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.858428 (E_RNA) where: Base-Base interactions energy: -773.388 where: short stacking energy: -308.281 Base-Backbone interact. energy: 1.947 local terms energy: -360.417156 where: bonds (distance) C4'-P energy: -65.110 bonds (distance) P-C4' energy: -76.925 flat angles C4'-P-C4' energy: -73.098 flat angles P-C4'-P energy: -50.753 tors. eta vs tors. theta energy: -94.531 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1228.834971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.834971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.034971 (E_RNA) where: Base-Base interactions energy: -715.596 where: short stacking energy: -331.289 Base-Backbone interact. energy: -1.274 local terms energy: -366.164429 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -73.531 flat angles C4'-P-C4' energy: -78.816 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -94.776 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: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1185.048628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.048628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.648628 (E_RNA) where: Base-Base interactions energy: -693.047 where: short stacking energy: -302.399 Base-Backbone interact. energy: -0.987 local terms energy: -341.614227 where: bonds (distance) C4'-P energy: -74.890 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -89.349 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1143.670703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.670703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.070703 (E_RNA) where: Base-Base interactions energy: -673.754 where: short stacking energy: -302.623 Base-Backbone interact. energy: 0.453 local terms energy: -340.768883 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -74.712 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -98.073 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: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1104.215970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.215970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.015970 (E_RNA) where: Base-Base interactions energy: -719.242 where: short stacking energy: -298.947 Base-Backbone interact. energy: 0.042 local terms energy: -305.816521 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -85.829 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -992.038559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.038559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.638559 (E_RNA) where: Base-Base interactions energy: -576.213 where: short stacking energy: -237.225 Base-Backbone interact. energy: 1.070 local terms energy: -276.496304 where: bonds (distance) C4'-P energy: -64.606 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -56.045 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: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -946.332787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.332787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.932787 (E_RNA) where: Base-Base interactions energy: -526.978 where: short stacking energy: -234.858 Base-Backbone interact. energy: 3.925 local terms energy: -273.879322 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -53.409 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -912.556921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.556921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.956921 (E_RNA) where: Base-Base interactions energy: -496.030 where: short stacking energy: -225.650 Base-Backbone interact. energy: -1.115 local terms energy: -267.811604 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -52.545 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: 42 Temperature: 1.300000 Total energy: -865.860023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.860023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.460023 (E_RNA) where: Base-Base interactions energy: -457.768 where: short stacking energy: -194.411 Base-Backbone interact. energy: -2.813 local terms energy: -255.879451 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -36.440 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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -598.894343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.694343 (E_RNA) where: Base-Base interactions energy: -314.754 where: short stacking energy: -132.276 Base-Backbone interact. energy: -1.268 local terms energy: -203.672882 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -16.687 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: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1310.828631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.828631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.228631 (E_RNA) where: Base-Base interactions energy: -780.979 where: short stacking energy: -333.318 Base-Backbone interact. energy: -2.276 local terms energy: -379.973059 where: bonds (distance) C4'-P energy: -81.662 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -71.525 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -100.935 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1257.833696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.833696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.233696 (E_RNA) where: Base-Base interactions energy: -743.209 where: short stacking energy: -322.740 Base-Backbone interact. energy: -0.914 local terms energy: -366.111110 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -77.124 flat angles C4'-P-C4' energy: -74.450 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -90.971 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1235.772365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.772365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.572365 (E_RNA) where: Base-Base interactions energy: -753.000 where: short stacking energy: -326.235 Base-Backbone interact. energy: -0.746 local terms energy: -330.826166 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -75.666 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -86.044 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1133.109068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.109068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.309068 (E_RNA) where: Base-Base interactions energy: -684.709 where: short stacking energy: -296.793 Base-Backbone interact. energy: -0.595 local terms energy: -320.004722 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -74.361 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: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1096.218196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.218196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.818196 (E_RNA) where: Base-Base interactions energy: -686.204 where: short stacking energy: -294.994 Base-Backbone interact. energy: -1.453 local terms energy: -331.161917 where: bonds (distance) C4'-P energy: -65.214 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -73.658 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -90.101 Dist. restrs. and SS energy: -77.400 (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: 43 Temperature: 1.150000 Total energy: -1020.973400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.973400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.573400 (E_RNA) where: Base-Base interactions energy: -596.665 where: short stacking energy: -263.400 Base-Backbone interact. energy: -1.308 local terms energy: -282.599588 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -56.598 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: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -929.780253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.780253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.580253 (E_RNA) where: Base-Base interactions energy: -519.111 where: short stacking energy: -223.648 Base-Backbone interact. energy: 1.033 local terms energy: -269.502133 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -51.120 tors. eta vs tors. theta energy: -57.234 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -915.334433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.334433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.934433 (E_RNA) where: Base-Base interactions energy: -513.803 where: short stacking energy: -228.804 Base-Backbone interact. energy: 0.590 local terms energy: -252.721703 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -52.314 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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -921.546156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.546156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.546156 (E_RNA) where: Base-Base interactions energy: -510.211 where: short stacking energy: -227.505 Base-Backbone interact. energy: 6.402 local terms energy: -273.736830 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -56.882 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -591.695989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.295989 (E_RNA) where: Base-Base interactions energy: -310.604 where: short stacking energy: -139.586 Base-Backbone interact. energy: 3.092 local terms energy: -206.783130 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: -77.400 (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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1290.811181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.811181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.211181 (E_RNA) where: Base-Base interactions energy: -793.120 where: short stacking energy: -343.713 Base-Backbone interact. energy: -0.925 local terms energy: -349.166642 where: bonds (distance) C4'-P energy: -71.145 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -72.329 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -95.781 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: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1247.951620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.951620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.751620 (E_RNA) where: Base-Base interactions energy: -744.574 where: short stacking energy: -327.373 Base-Backbone interact. energy: 0.065 local terms energy: -352.243290 where: bonds (distance) C4'-P energy: -73.659 bonds (distance) P-C4' energy: -65.420 flat angles C4'-P-C4' energy: -74.900 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -95.877 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1240.064930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.064930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.264930 (E_RNA) where: Base-Base interactions energy: -736.361 where: short stacking energy: -324.475 Base-Backbone interact. energy: -1.605 local terms energy: -356.298394 where: bonds (distance) C4'-P energy: -62.064 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -77.726 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -98.192 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1146.388029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.388029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.188029 (E_RNA) where: Base-Base interactions energy: -682.578 where: short stacking energy: -278.000 Base-Backbone interact. energy: -0.401 local terms energy: -330.209147 where: bonds (distance) C4'-P energy: -63.511 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -71.118 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -80.550 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1083.296027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.296027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.896027 (E_RNA) where: Base-Base interactions energy: -693.187 where: short stacking energy: -298.946 Base-Backbone interact. energy: 1.285 local terms energy: -313.993730 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -89.470 Dist. restrs. and SS energy: -77.400 (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: 44 Temperature: 1.150000 Total energy: -1048.349969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.349969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.549969 (E_RNA) where: Base-Base interactions energy: -633.071 where: short stacking energy: -296.753 Base-Backbone interact. energy: -0.392 local terms energy: -287.087105 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -76.719 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: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -945.180886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.180886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.780886 (E_RNA) where: Base-Base interactions energy: -512.321 where: short stacking energy: -211.141 Base-Backbone interact. energy: -0.878 local terms energy: -282.582819 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -48.424 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -916.179360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.179360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.179360 (E_RNA) where: Base-Base interactions energy: -502.827 where: short stacking energy: -232.107 Base-Backbone interact. energy: -1.638 local terms energy: -267.713805 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -62.234 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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -886.146127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.146127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.546127 (E_RNA) where: Base-Base interactions energy: -469.453 where: short stacking energy: -203.217 Base-Backbone interact. energy: 0.126 local terms energy: -278.218815 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -66.437 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -52.377 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -604.794227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.794227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.594227 (E_RNA) where: Base-Base interactions energy: -317.561 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.854 local terms energy: -207.178886 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -18.640 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: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1318.393975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.393975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.793975 (E_RNA) where: Base-Base interactions energy: -799.127 where: short stacking energy: -333.252 Base-Backbone interact. energy: -0.935 local terms energy: -370.731810 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -79.662 flat angles C4'-P-C4' energy: -76.525 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -92.216 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1247.745114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.745114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.345114 (E_RNA) where: Base-Base interactions energy: -743.386 where: short stacking energy: -330.898 Base-Backbone interact. energy: -1.180 local terms energy: -353.779385 where: bonds (distance) C4'-P energy: -68.731 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -101.779 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1228.862422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.862422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.462422 (E_RNA) where: Base-Base interactions energy: -705.115 where: short stacking energy: -310.543 Base-Backbone interact. energy: 0.160 local terms energy: -374.507535 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -76.686 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -52.144 tors. eta vs tors. theta energy: -96.072 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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1104.896949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.896949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.496949 (E_RNA) where: Base-Base interactions energy: -698.177 where: short stacking energy: -304.994 Base-Backbone interact. energy: 0.162 local terms energy: -329.481257 where: bonds (distance) C4'-P energy: -67.399 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -90.688 Dist. restrs. and SS energy: -77.400 (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: 45 Temperature: 1.100000 Total energy: -1102.119236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.119236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.719236 (E_RNA) where: Base-Base interactions energy: -667.456 where: short stacking energy: -280.284 Base-Backbone interact. energy: -1.887 local terms energy: -310.375493 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -52.872 tors. eta vs tors. theta energy: -75.578 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1050.880742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.880742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.280742 (E_RNA) where: Base-Base interactions energy: -620.669 where: short stacking energy: -267.173 Base-Backbone interact. energy: -0.592 local terms energy: -291.019896 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -71.461 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: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -936.759486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.759486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.959486 (E_RNA) where: Base-Base interactions energy: -524.205 where: short stacking energy: -219.099 Base-Backbone interact. energy: -4.004 local terms energy: -262.750298 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -66.654 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -44.256 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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -917.899820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.899820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.299820 (E_RNA) where: Base-Base interactions energy: -509.581 where: short stacking energy: -228.165 Base-Backbone interact. energy: -1.003 local terms energy: -268.716633 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -66.737 flat angles C4'-P-C4' energy: -64.827 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -53.346 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -884.749231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.749231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.349231 (E_RNA) where: Base-Base interactions energy: -504.520 where: short stacking energy: -181.057 Base-Backbone interact. energy: 2.659 local terms energy: -233.487636 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -38.224 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -608.967530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.367530 (E_RNA) where: Base-Base interactions energy: -313.076 where: short stacking energy: -128.208 Base-Backbone interact. energy: 1.833 local terms energy: -204.124010 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -1.895 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1306.647633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.647633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.047633 (E_RNA) where: Base-Base interactions energy: -769.494 where: short stacking energy: -348.000 Base-Backbone interact. energy: -1.068 local terms energy: -388.485058 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -73.212 flat angles C4'-P-C4' energy: -82.912 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -109.063 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: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1288.127388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.127388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.527388 (E_RNA) where: Base-Base interactions energy: -789.878 where: short stacking energy: -332.713 Base-Backbone interact. energy: -0.139 local terms energy: -350.510812 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -63.825 flat angles C4'-P-C4' energy: -73.740 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -94.339 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: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1209.179997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.179997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.779997 (E_RNA) where: Base-Base interactions energy: -715.935 where: short stacking energy: -299.595 Base-Backbone interact. energy: -0.608 local terms energy: -343.236638 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -90.459 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1105.254495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.254495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.054495 (E_RNA) where: Base-Base interactions energy: -701.811 where: short stacking energy: -317.949 Base-Backbone interact. energy: 4.105 local terms energy: -328.347605 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -93.997 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1052.048961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.048961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.648961 (E_RNA) where: Base-Base interactions energy: -611.006 where: short stacking energy: -272.682 Base-Backbone interact. energy: -1.264 local terms energy: -317.378561 where: bonds (distance) C4'-P energy: -69.091 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -74.067 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: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1017.103321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.503321 (E_RNA) where: Base-Base interactions energy: -569.422 where: short stacking energy: -250.224 Base-Backbone interact. energy: -1.570 local terms energy: -307.511714 where: bonds (distance) C4'-P energy: -64.313 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -73.976 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -963.834492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.834492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.434492 (E_RNA) where: Base-Base interactions energy: -537.855 where: short stacking energy: -223.990 Base-Backbone interact. energy: 0.915 local terms energy: -277.494790 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -53.960 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: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -902.872148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.872148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.272148 (E_RNA) where: Base-Base interactions energy: -502.628 where: short stacking energy: -212.290 Base-Backbone interact. energy: 1.927 local terms energy: -263.571723 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -40.528 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: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -880.401367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.401367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.801367 (E_RNA) where: Base-Base interactions energy: -492.049 where: short stacking energy: -224.662 Base-Backbone interact. energy: 0.625 local terms energy: -241.377075 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -46.469 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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -646.242708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.242708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.442708 (E_RNA) where: Base-Base interactions energy: -327.298 where: short stacking energy: -124.485 Base-Backbone interact. energy: -0.827 local terms energy: -217.317397 where: bonds (distance) C4'-P energy: -63.625 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -4.642 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: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1295.574794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.574794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.374794 (E_RNA) where: Base-Base interactions energy: -771.517 where: short stacking energy: -334.004 Base-Backbone interact. energy: -1.948 local terms energy: -370.909777 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -80.549 flat angles P-C4'-P energy: -56.881 tors. eta vs tors. theta energy: -97.969 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1260.003714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.003714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.203714 (E_RNA) where: Base-Base interactions energy: -752.965 where: short stacking energy: -334.000 Base-Backbone interact. energy: 0.034 local terms energy: -361.273267 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -77.332 flat angles C4'-P-C4' energy: -78.866 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -98.390 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1224.001707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.001707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.601707 (E_RNA) where: Base-Base interactions energy: -711.719 where: short stacking energy: -297.783 Base-Backbone interact. energy: -0.900 local terms energy: -361.982960 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -72.001 flat angles C4'-P-C4' energy: -80.784 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -87.692 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1094.170618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.170618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.970618 (E_RNA) where: Base-Base interactions energy: -692.406 where: short stacking energy: -302.513 Base-Backbone interact. energy: -0.608 local terms energy: -321.957035 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -91.134 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1043.819582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.819582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.019582 (E_RNA) where: Base-Base interactions energy: -624.137 where: short stacking energy: -268.734 Base-Backbone interact. energy: 1.246 local terms energy: -293.128497 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -72.956 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -70.830 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1017.337927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.337927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.737927 (E_RNA) where: Base-Base interactions energy: -591.382 where: short stacking energy: -252.795 Base-Backbone interact. energy: 2.783 local terms energy: -290.139188 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -56.099 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -957.446834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.446834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.046834 (E_RNA) where: Base-Base interactions energy: -521.751 where: short stacking energy: -226.309 Base-Backbone interact. energy: -2.194 local terms energy: -284.101995 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -61.638 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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -909.439182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.439182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.839182 (E_RNA) where: Base-Base interactions energy: -500.065 where: short stacking energy: -202.417 Base-Backbone interact. energy: 1.331 local terms energy: -263.105072 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -65.167 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -35.051 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: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -892.664011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.664011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.264011 (E_RNA) where: Base-Base interactions energy: -465.322 where: short stacking energy: -200.681 Base-Backbone interact. energy: -0.963 local terms energy: -276.979799 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -51.919 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -639.188172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.188172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.388172 (E_RNA) where: Base-Base interactions energy: -341.126 where: short stacking energy: -147.238 Base-Backbone interact. energy: 0.735 local terms energy: -206.996767 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -15.648 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1301.681670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.681670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.481670 (E_RNA) where: Base-Base interactions energy: -762.210 where: short stacking energy: -341.658 Base-Backbone interact. energy: -1.635 local terms energy: -386.636785 where: bonds (distance) C4'-P energy: -74.734 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -55.104 tors. eta vs tors. theta energy: -112.803 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: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1262.746101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.746101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.546101 (E_RNA) where: Base-Base interactions energy: -746.248 where: short stacking energy: -319.186 Base-Backbone interact. energy: -0.770 local terms energy: -364.528538 where: bonds (distance) C4'-P energy: -69.001 bonds (distance) P-C4' energy: -72.332 flat angles C4'-P-C4' energy: -79.788 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -92.826 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1188.517068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.517068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.717068 (E_RNA) where: Base-Base interactions energy: -703.039 where: short stacking energy: -304.937 Base-Backbone interact. energy: -1.492 local terms energy: -338.185802 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -73.385 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -87.330 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1079.352958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.352958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.952958 (E_RNA) where: Base-Base interactions energy: -682.419 where: short stacking energy: -281.567 Base-Backbone interact. energy: -0.412 local terms energy: -319.121604 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -77.206 Dist. restrs. and SS energy: -77.400 (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: 48 Temperature: 1.100000 Total energy: -1051.762160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.762160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.562160 (E_RNA) where: Base-Base interactions energy: -628.367 where: short stacking energy: -281.781 Base-Backbone interact. energy: 4.944 local terms energy: -304.139461 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -66.869 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -68.661 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1007.648698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.648698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.248698 (E_RNA) where: Base-Base interactions energy: -579.472 where: short stacking energy: -246.879 Base-Backbone interact. energy: -1.742 local terms energy: -286.034091 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -66.792 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -62.984 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -980.577597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.577597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.977597 (E_RNA) where: Base-Base interactions energy: -553.826 where: short stacking energy: -236.349 Base-Backbone interact. energy: -0.842 local terms energy: -287.309753 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -63.229 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -926.164808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.164808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.164808 (E_RNA) where: Base-Base interactions energy: -518.182 where: short stacking energy: -216.805 Base-Backbone interact. energy: 2.876 local terms energy: -266.858550 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -70.694 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -46.250 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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -906.873067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.873067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.073067 (E_RNA) where: Base-Base interactions energy: -490.517 where: short stacking energy: -203.304 Base-Backbone interact. energy: -3.480 local terms energy: -267.075725 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -39.581 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -776.357576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.357576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.557576 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -177.454 Base-Backbone interact. energy: -1.478 local terms energy: -231.419565 where: bonds (distance) C4'-P energy: -62.314 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -23.078 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1309.793858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.793858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.593858 (E_RNA) where: Base-Base interactions energy: -777.980 where: short stacking energy: -364.427 Base-Backbone interact. energy: 0.210 local terms energy: -380.823731 where: bonds (distance) C4'-P energy: -61.541 bonds (distance) P-C4' energy: -71.613 flat angles C4'-P-C4' energy: -84.616 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -104.078 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: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1266.198331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.198331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.198331 (E_RNA) where: Base-Base interactions energy: -760.818 where: short stacking energy: -341.290 Base-Backbone interact. energy: -2.087 local terms energy: -359.293707 where: bonds (distance) C4'-P energy: -66.301 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -77.968 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -95.514 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1185.514807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.514807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.514807 (E_RNA) where: Base-Base interactions energy: -684.793 where: short stacking energy: -310.312 Base-Backbone interact. energy: -0.339 local terms energy: -356.383121 where: bonds (distance) C4'-P energy: -69.483 bonds (distance) P-C4' energy: -66.321 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -53.885 tors. eta vs tors. theta energy: -94.850 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1112.283410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.283410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.883410 (E_RNA) where: Base-Base interactions energy: -717.542 where: short stacking energy: -316.941 Base-Backbone interact. energy: -0.981 local terms energy: -316.360932 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -68.336 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: -77.400 (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: 49 Temperature: 1.100000 Total energy: -1016.608507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.608507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.808507 (E_RNA) where: Base-Base interactions energy: -613.251 where: short stacking energy: -261.987 Base-Backbone interact. energy: 0.429 local terms energy: -284.985628 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -49.328 tors. eta vs tors. theta energy: -56.340 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -993.899737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.899737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.899737 (E_RNA) where: Base-Base interactions energy: -568.118 where: short stacking energy: -252.650 Base-Backbone interact. energy: -1.278 local terms energy: -280.503216 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -69.070 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -56.836 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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -948.042607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.042607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.242607 (E_RNA) where: Base-Base interactions energy: -527.149 where: short stacking energy: -242.852 Base-Backbone interact. energy: -1.124 local terms energy: -273.970127 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -68.479 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -58.073 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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -919.604895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.604895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.004895 (E_RNA) where: Base-Base interactions energy: -526.592 where: short stacking energy: -231.620 Base-Backbone interact. energy: 2.295 local terms energy: -247.708046 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -52.647 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: 49 Temperature: 1.300000 Total energy: -912.541059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.541059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.741059 (E_RNA) where: Base-Base interactions energy: -521.549 where: short stacking energy: -216.112 Base-Backbone interact. energy: 1.617 local terms energy: -246.809011 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -54.795 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -749.757841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.757841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.957841 (E_RNA) where: Base-Base interactions energy: -398.937 where: short stacking energy: -157.464 Base-Backbone interact. energy: -1.780 local terms energy: -221.240854 where: bonds (distance) C4'-P energy: -66.637 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -33.257 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1316.273707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.273707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.673707 (E_RNA) where: Base-Base interactions energy: -772.363 where: short stacking energy: -355.254 Base-Backbone interact. energy: -0.553 local terms energy: -395.758251 where: bonds (distance) C4'-P energy: -73.389 bonds (distance) P-C4' energy: -71.579 flat angles C4'-P-C4' energy: -78.871 flat angles P-C4'-P energy: -58.542 tors. eta vs tors. theta energy: -113.378 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: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1267.040337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.040337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.440337 (E_RNA) where: Base-Base interactions energy: -747.204 where: short stacking energy: -325.435 Base-Backbone interact. energy: -0.317 local terms energy: -371.919438 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -79.166 flat angles C4'-P-C4' energy: -80.529 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -95.579 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1168.446924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.446924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.246924 (E_RNA) where: Base-Base interactions energy: -700.504 where: short stacking energy: -303.948 Base-Backbone interact. energy: -0.716 local terms energy: -316.026710 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -85.458 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: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1069.439975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.439975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.239975 (E_RNA) where: Base-Base interactions energy: -668.927 where: short stacking energy: -298.000 Base-Backbone interact. energy: -1.929 local terms energy: -319.384769 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -80.343 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1092.077528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.077528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.877528 (E_RNA) where: Base-Base interactions energy: -648.439 where: short stacking energy: -271.889 Base-Backbone interact. energy: -1.042 local terms energy: -309.396394 where: bonds (distance) C4'-P energy: -61.342 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -79.117 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1014.095137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.095137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.695137 (E_RNA) where: Base-Base interactions energy: -559.820 where: short stacking energy: -249.854 Base-Backbone interact. energy: -0.592 local terms energy: -313.282924 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -72.407 flat angles C4'-P-C4' energy: -72.055 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -66.440 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -933.182030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.182030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.982030 (E_RNA) where: Base-Base interactions energy: -521.132 where: short stacking energy: -215.448 Base-Backbone interact. energy: -1.539 local terms energy: -259.310604 where: bonds (distance) C4'-P energy: -63.295 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -31.454 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -942.874499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.874499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.874499 (E_RNA) where: Base-Base interactions energy: -512.474 where: short stacking energy: -224.621 Base-Backbone interact. energy: -1.206 local terms energy: -285.194371 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -71.682 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -58.209 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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -899.175158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.175158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.575158 (E_RNA) where: Base-Base interactions energy: -499.349 where: short stacking energy: -225.978 Base-Backbone interact. energy: -1.522 local terms energy: -250.703806 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -63.665 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -767.432129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.432129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.032129 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -194.353 Base-Backbone interact. energy: -2.270 local terms energy: -228.744938 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -48.917 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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1314.220286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.220286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.820286 (E_RNA) where: Base-Base interactions energy: -771.285 where: short stacking energy: -365.255 Base-Backbone interact. energy: 1.308 local terms energy: -394.842669 where: bonds (distance) C4'-P energy: -72.734 bonds (distance) P-C4' energy: -76.126 flat angles C4'-P-C4' energy: -84.495 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -107.220 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: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1281.301962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.301962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.701962 (E_RNA) where: Base-Base interactions energy: -769.415 where: short stacking energy: -336.002 Base-Backbone interact. energy: -0.590 local terms energy: -363.696751 where: bonds (distance) C4'-P energy: -66.654 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -77.543 flat angles P-C4'-P energy: -53.389 tors. eta vs tors. theta energy: -102.816 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1158.086992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.086992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.486992 (E_RNA) where: Base-Base interactions energy: -682.976 where: short stacking energy: -292.899 Base-Backbone interact. energy: -1.016 local terms energy: -326.495761 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -85.012 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1052.637082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.637082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.237082 (E_RNA) where: Base-Base interactions energy: -668.372 where: short stacking energy: -281.452 Base-Backbone interact. energy: 2.238 local terms energy: -309.102872 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -72.430 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -76.493 Dist. restrs. and SS energy: -77.400 (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: 51 Temperature: 1.100000 Total energy: -1060.944171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.944171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.344171 (E_RNA) where: Base-Base interactions energy: -624.367 where: short stacking energy: -280.220 Base-Backbone interact. energy: -0.766 local terms energy: -306.210936 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -66.967 flat angles C4'-P-C4' energy: -70.525 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -77.368 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -967.744705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.744705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.744705 (E_RNA) where: Base-Base interactions energy: -544.719 where: short stacking energy: -240.551 Base-Backbone interact. energy: 1.065 local terms energy: -280.090693 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -58.791 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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -999.731505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.731505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.131505 (E_RNA) where: Base-Base interactions energy: -579.041 where: short stacking energy: -241.609 Base-Backbone interact. energy: -0.877 local terms energy: -281.213073 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -63.902 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -925.054871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.054871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.854871 (E_RNA) where: Base-Base interactions energy: -519.818 where: short stacking energy: -208.723 Base-Backbone interact. energy: 0.864 local terms energy: -254.900045 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -49.211 tors. eta vs tors. theta energy: -48.172 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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -903.649531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.649531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.449531 (E_RNA) where: Base-Base interactions energy: -502.676 where: short stacking energy: -222.581 Base-Backbone interact. energy: -1.782 local terms energy: -247.991279 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -49.577 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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -755.774161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.774161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.174161 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -171.350 Base-Backbone interact. energy: -1.014 local terms energy: -207.906351 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -27.952 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: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1309.197144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.197144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.797144 (E_RNA) where: Base-Base interactions energy: -766.348 where: short stacking energy: -328.171 Base-Backbone interact. energy: -1.912 local terms energy: -391.536735 where: bonds (distance) C4'-P energy: -69.495 bonds (distance) P-C4' energy: -75.137 flat angles C4'-P-C4' energy: -85.090 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -99.245 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1277.054719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.054719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.654719 (E_RNA) where: Base-Base interactions energy: -740.077 where: short stacking energy: -339.029 Base-Backbone interact. energy: 1.340 local terms energy: -388.918595 where: bonds (distance) C4'-P energy: -71.140 bonds (distance) P-C4' energy: -78.328 flat angles C4'-P-C4' energy: -76.761 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -106.980 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1161.127934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.127934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.727934 (E_RNA) where: Base-Base interactions energy: -683.430 where: short stacking energy: -306.443 Base-Backbone interact. energy: -0.390 local terms energy: -327.907931 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -52.012 tors. eta vs tors. theta energy: -91.069 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1056.160060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.160060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.960060 (E_RNA) where: Base-Base interactions energy: -656.138 where: short stacking energy: -275.755 Base-Backbone interact. energy: -2.528 local terms energy: -318.293364 where: bonds (distance) C4'-P energy: -68.325 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -79.281 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1034.194840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.194840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.594840 (E_RNA) where: Base-Base interactions energy: -617.019 where: short stacking energy: -256.478 Base-Backbone interact. energy: 0.614 local terms energy: -288.189536 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -70.830 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1022.595471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.595471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.195471 (E_RNA) where: Base-Base interactions energy: -567.400 where: short stacking energy: -247.967 Base-Backbone interact. energy: 1.773 local terms energy: -307.568555 where: bonds (distance) C4'-P energy: -63.323 bonds (distance) P-C4' energy: -67.539 flat angles C4'-P-C4' energy: -71.826 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -66.028 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -969.679426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.679426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.679426 (E_RNA) where: Base-Base interactions energy: -586.880 where: short stacking energy: -258.090 Base-Backbone interact. energy: -0.707 local terms energy: -247.093082 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -56.311 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -924.087672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.087672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.487672 (E_RNA) where: Base-Base interactions energy: -511.568 where: short stacking energy: -240.466 Base-Backbone interact. energy: 0.270 local terms energy: -265.188752 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -61.665 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: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -877.057684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.057684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.657684 (E_RNA) where: Base-Base interactions energy: -473.291 where: short stacking energy: -208.206 Base-Backbone interact. energy: 1.052 local terms energy: -255.417889 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -50.416 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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -753.604143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.604143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.404143 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -156.835 Base-Backbone interact. energy: 0.226 local terms energy: -210.197731 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -25.374 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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1316.602498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.602498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.202498 (E_RNA) where: Base-Base interactions energy: -794.128 where: short stacking energy: -332.350 Base-Backbone interact. energy: 1.452 local terms energy: -374.526582 where: bonds (distance) C4'-P energy: -73.109 bonds (distance) P-C4' energy: -70.902 flat angles C4'-P-C4' energy: -83.315 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -96.419 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1250.966887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.966887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.766887 (E_RNA) where: Base-Base interactions energy: -731.055 where: short stacking energy: -344.298 Base-Backbone interact. energy: -1.575 local terms energy: -367.136733 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -52.426 tors. eta vs tors. theta energy: -109.230 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1150.610701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.610701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.810701 (E_RNA) where: Base-Base interactions energy: -674.413 where: short stacking energy: -308.442 Base-Backbone interact. energy: 1.183 local terms energy: -331.580113 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -73.062 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -93.916 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1101.743048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.743048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.343048 (E_RNA) where: Base-Base interactions energy: -649.666 where: short stacking energy: -276.495 Base-Backbone interact. energy: -2.246 local terms energy: -318.431190 where: bonds (distance) C4'-P energy: -67.806 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -72.625 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -65.805 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1012.497199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.497199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.097199 (E_RNA) where: Base-Base interactions energy: -647.370 where: short stacking energy: -289.301 Base-Backbone interact. energy: -0.988 local terms energy: -286.739154 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -72.501 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: -77.400 (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: 53 Temperature: 1.150000 Total energy: -981.432515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.432515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.632515 (E_RNA) where: Base-Base interactions energy: -550.823 where: short stacking energy: -241.181 Base-Backbone interact. energy: -0.270 local terms energy: -284.539453 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -68.404 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1000.296318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.296318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.096318 (E_RNA) where: Base-Base interactions energy: -593.413 where: short stacking energy: -229.380 Base-Backbone interact. energy: 1.477 local terms energy: -275.160684 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -65.479 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -61.729 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: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -931.105888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.105888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.105888 (E_RNA) where: Base-Base interactions energy: -504.421 where: short stacking energy: -221.531 Base-Backbone interact. energy: -0.133 local terms energy: -282.552135 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -65.393 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -56.742 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: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -891.701195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.701195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.101195 (E_RNA) where: Base-Base interactions energy: -483.350 where: short stacking energy: -211.021 Base-Backbone interact. energy: -1.866 local terms energy: -258.884688 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -63.858 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -45.925 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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -760.808646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.808646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.008646 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -171.639 Base-Backbone interact. energy: 1.318 local terms energy: -217.930108 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -26.279 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: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1330.605074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.605074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.205074 (E_RNA) where: Base-Base interactions energy: -806.309 where: short stacking energy: -345.786 Base-Backbone interact. energy: -0.317 local terms energy: -374.578818 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -68.514 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -102.731 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: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1264.043321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.043321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.643321 (E_RNA) where: Base-Base interactions energy: -746.159 where: short stacking energy: -341.252 Base-Backbone interact. energy: -1.593 local terms energy: -366.891414 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -78.131 flat angles C4'-P-C4' energy: -81.723 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -102.357 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1200.604715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.604715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.204715 (E_RNA) where: Base-Base interactions energy: -718.802 where: short stacking energy: -316.287 Base-Backbone interact. energy: -1.780 local terms energy: -330.622139 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -96.822 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: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1091.911975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.911975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.711975 (E_RNA) where: Base-Base interactions energy: -663.247 where: short stacking energy: -275.420 Base-Backbone interact. energy: 0.748 local terms energy: -305.213030 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -70.471 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1023.977164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.977164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.177164 (E_RNA) where: Base-Base interactions energy: -649.861 where: short stacking energy: -261.201 Base-Backbone interact. energy: -2.052 local terms energy: -298.263409 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: -73.800 (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: 54 Temperature: 1.150000 Total energy: -978.976909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.976909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.176909 (E_RNA) where: Base-Base interactions energy: -559.336 where: short stacking energy: -247.186 Base-Backbone interact. energy: 1.868 local terms energy: -275.708935 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -70.356 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -63.530 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -981.476439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.476439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.076439 (E_RNA) where: Base-Base interactions energy: -543.434 where: short stacking energy: -245.426 Base-Backbone interact. energy: -1.121 local terms energy: -287.521337 where: bonds (distance) C4'-P energy: -59.382 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -64.685 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -964.138244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.138244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.138244 (E_RNA) where: Base-Base interactions energy: -575.793 where: short stacking energy: -247.425 Base-Backbone interact. energy: -0.513 local terms energy: -261.832390 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -64.551 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -62.387 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -889.029095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.029095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.829095 (E_RNA) where: Base-Base interactions energy: -477.326 where: short stacking energy: -215.804 Base-Backbone interact. energy: -0.776 local terms energy: -268.727362 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -54.525 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -752.700264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.700264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.500264 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.687 local terms energy: -215.766064 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -13.447 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1330.163092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.163092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.963092 (E_RNA) where: Base-Base interactions energy: -805.703 where: short stacking energy: -343.333 Base-Backbone interact. energy: -2.317 local terms energy: -370.943414 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -66.543 flat angles C4'-P-C4' energy: -78.136 flat angles P-C4'-P energy: -58.567 tors. eta vs tors. theta energy: -98.129 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1252.589272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.589272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.189272 (E_RNA) where: Base-Base interactions energy: -746.682 where: short stacking energy: -338.122 Base-Backbone interact. energy: -0.001 local terms energy: -356.506049 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -82.694 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -100.590 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: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1162.551638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.551638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.351638 (E_RNA) where: Base-Base interactions energy: -669.775 where: short stacking energy: -295.126 Base-Backbone interact. energy: 0.439 local terms energy: -342.015360 where: bonds (distance) C4'-P energy: -72.196 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -74.207 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -76.775 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: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1142.277813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.277813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.677813 (E_RNA) where: Base-Base interactions energy: -679.957 where: short stacking energy: -279.847 Base-Backbone interact. energy: -3.018 local terms energy: -329.703003 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -80.387 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1004.190767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.190767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.790767 (E_RNA) where: Base-Base interactions energy: -608.601 where: short stacking energy: -273.032 Base-Backbone interact. energy: -1.155 local terms energy: -317.035046 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: -77.400 (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: 55 Temperature: 1.150000 Total energy: -991.503260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.503260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.103260 (E_RNA) where: Base-Base interactions energy: -585.767 where: short stacking energy: -235.915 Base-Backbone interact. energy: -0.208 local terms energy: -265.128703 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -53.543 tors. eta vs tors. theta energy: -53.558 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: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -997.226691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.226691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.626691 (E_RNA) where: Base-Base interactions energy: -567.601 where: short stacking energy: -262.259 Base-Backbone interact. energy: 0.238 local terms energy: -282.263971 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -69.346 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -961.277111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.277111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.677111 (E_RNA) where: Base-Base interactions energy: -537.561 where: short stacking energy: -240.897 Base-Backbone interact. energy: -1.092 local terms energy: -293.024601 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -56.260 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -905.222413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.222413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.622413 (E_RNA) where: Base-Base interactions energy: -508.206 where: short stacking energy: -219.639 Base-Backbone interact. energy: 4.048 local terms energy: -253.464856 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -50.769 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -782.074581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.074581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.674581 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -164.528 Base-Backbone interact. energy: -1.361 local terms energy: -241.779553 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -32.361 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1300.472457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.472457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.272457 (E_RNA) where: Base-Base interactions energy: -789.436 where: short stacking energy: -317.053 Base-Backbone interact. energy: -2.393 local terms energy: -357.444253 where: bonds (distance) C4'-P energy: -70.164 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -73.684 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -93.287 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1255.433953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.433953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.233953 (E_RNA) where: Base-Base interactions energy: -742.086 where: short stacking energy: -321.326 Base-Backbone interact. energy: -0.529 local terms energy: -361.619579 where: bonds (distance) C4'-P energy: -69.170 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -74.117 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -97.720 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: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1194.717208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.717208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.917208 (E_RNA) where: Base-Base interactions energy: -748.209 where: short stacking energy: -324.541 Base-Backbone interact. energy: -3.030 local terms energy: -315.677888 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -87.765 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1161.246424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.246424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.846424 (E_RNA) where: Base-Base interactions energy: -711.472 where: short stacking energy: -298.379 Base-Backbone interact. energy: -0.930 local terms energy: -299.444668 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -87.157 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1043.164717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.164717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.764717 (E_RNA) where: Base-Base interactions energy: -646.776 where: short stacking energy: -279.784 Base-Backbone interact. energy: 5.415 local terms energy: -324.403911 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -68.063 flat angles C4'-P-C4' energy: -77.155 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -79.401 Dist. restrs. and SS energy: -77.400 (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: 56 Temperature: 1.150000 Total energy: -1039.726192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.726192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.526192 (E_RNA) where: Base-Base interactions energy: -626.464 where: short stacking energy: -265.985 Base-Backbone interact. energy: 1.269 local terms energy: -272.330928 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -60.080 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -994.075078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.075078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.075078 (E_RNA) where: Base-Base interactions energy: -567.122 where: short stacking energy: -228.391 Base-Backbone interact. energy: -0.722 local terms energy: -291.231496 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -55.914 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: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -992.696607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.696607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.096607 (E_RNA) where: Base-Base interactions energy: -548.921 where: short stacking energy: -234.779 Base-Backbone interact. energy: 0.842 local terms energy: -297.017025 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -67.002 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -58.005 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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -877.135683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.135683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.535683 (E_RNA) where: Base-Base interactions energy: -464.997 where: short stacking energy: -189.432 Base-Backbone interact. energy: -0.814 local terms energy: -263.724576 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -65.824 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -47.344 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -768.271074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.271074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.871074 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -185.547 Base-Backbone interact. energy: 4.102 local terms energy: -264.209697 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -46.177 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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1318.230402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.230402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.830402 (E_RNA) where: Base-Base interactions energy: -801.616 where: short stacking energy: -339.578 Base-Backbone interact. energy: -0.868 local terms energy: -366.346200 where: bonds (distance) C4'-P energy: -69.810 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -62.282 tors. eta vs tors. theta energy: -96.194 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1212.123827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.123827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.523827 (E_RNA) where: Base-Base interactions energy: -735.716 where: short stacking energy: -296.331 Base-Backbone interact. energy: -0.833 local terms energy: -345.974120 where: bonds (distance) C4'-P energy: -71.142 bonds (distance) P-C4' energy: -73.736 flat angles C4'-P-C4' energy: -67.092 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -83.909 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1252.000274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.000274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.800274 (E_RNA) where: Base-Base interactions energy: -742.652 where: short stacking energy: -319.306 Base-Backbone interact. energy: -0.799 local terms energy: -357.349393 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -74.375 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -96.818 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: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1150.905866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.905866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.905866 (E_RNA) where: Base-Base interactions energy: -683.342 where: short stacking energy: -291.245 Base-Backbone interact. energy: -0.028 local terms energy: -323.535032 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -56.977 tors. eta vs tors. theta energy: -83.647 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: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1039.464730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.464730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.064730 (E_RNA) where: Base-Base interactions energy: -653.124 where: short stacking energy: -297.682 Base-Backbone interact. energy: 0.112 local terms energy: -309.053230 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -86.786 Dist. restrs. and SS energy: -77.400 (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: -1023.122514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.122514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.722514 (E_RNA) where: Base-Base interactions energy: -570.947 where: short stacking energy: -254.425 Base-Backbone interact. energy: -0.720 local terms energy: -311.055302 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -70.543 flat angles C4'-P-C4' energy: -71.494 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -68.494 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1022.475066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.475066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.875066 (E_RNA) where: Base-Base interactions energy: -593.480 where: short stacking energy: -250.591 Base-Backbone interact. energy: -3.019 local terms energy: -278.375348 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -58.026 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -961.155392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.155392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.755392 (E_RNA) where: Base-Base interactions energy: -531.629 where: short stacking energy: -237.083 Base-Backbone interact. energy: -0.757 local terms energy: -279.369055 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -68.554 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: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -882.683051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.683051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.683051 (E_RNA) where: Base-Base interactions energy: -487.903 where: short stacking energy: -206.486 Base-Backbone interact. energy: 0.787 local terms energy: -251.566588 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -50.678 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -775.826828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.826828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.826828 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -190.932 Base-Backbone interact. energy: 0.435 local terms energy: -245.122716 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -40.522 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: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1318.870883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.870883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.670883 (E_RNA) where: Base-Base interactions energy: -803.240 where: short stacking energy: -360.846 Base-Backbone interact. energy: -1.658 local terms energy: -362.772220 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -69.699 flat angles C4'-P-C4' energy: -77.532 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -95.791 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: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1240.790583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.790583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.390583 (E_RNA) where: Base-Base interactions energy: -761.763 where: short stacking energy: -325.066 Base-Backbone interact. energy: -2.504 local terms energy: -345.123468 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -91.773 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1223.055739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.055739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.655739 (E_RNA) where: Base-Base interactions energy: -729.638 where: short stacking energy: -326.787 Base-Backbone interact. energy: -0.255 local terms energy: -343.762278 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -64.146 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -104.770 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1119.648332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.648332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.248332 (E_RNA) where: Base-Base interactions energy: -666.314 where: short stacking energy: -288.718 Base-Backbone interact. energy: 0.078 local terms energy: -304.012518 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -71.600 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -77.392 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1068.948373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.948373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.748373 (E_RNA) where: Base-Base interactions energy: -644.818 where: short stacking energy: -308.245 Base-Backbone interact. energy: -2.902 local terms energy: -342.028286 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -67.270 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -50.702 tors. eta vs tors. theta energy: -97.707 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1028.977749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.977749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.977749 (E_RNA) where: Base-Base interactions energy: -605.963 where: short stacking energy: -263.833 Base-Backbone interact. energy: -1.948 local terms energy: -286.067339 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -65.450 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -70.161 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: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -976.738525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.738525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.938525 (E_RNA) where: Base-Base interactions energy: -535.116 where: short stacking energy: -247.246 Base-Backbone interact. energy: 1.596 local terms energy: -297.418588 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -75.204 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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -925.096906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.096906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.096906 (E_RNA) where: Base-Base interactions energy: -535.134 where: short stacking energy: -230.320 Base-Backbone interact. energy: 0.377 local terms energy: -246.340008 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -51.103 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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -940.925407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.925407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.325407 (E_RNA) where: Base-Base interactions energy: -533.681 where: short stacking energy: -234.881 Base-Backbone interact. energy: -0.486 local terms energy: -259.157769 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -54.456 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -782.356029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.356029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.756029 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -178.433 Base-Backbone interact. energy: -0.948 local terms energy: -247.712578 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -49.913 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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1302.006268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.006268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.806268 (E_RNA) where: Base-Base interactions energy: -782.982 where: short stacking energy: -332.057 Base-Backbone interact. energy: -2.065 local terms energy: -365.758834 where: bonds (distance) C4'-P energy: -67.939 bonds (distance) P-C4' energy: -66.730 flat angles C4'-P-C4' energy: -77.222 flat angles P-C4'-P energy: -55.442 tors. eta vs tors. theta energy: -98.426 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1228.771291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.771291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.971291 (E_RNA) where: Base-Base interactions energy: -759.466 where: short stacking energy: -337.396 Base-Backbone interact. energy: -3.725 local terms energy: -337.780657 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -63.652 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -93.007 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1250.690616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.690616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.090616 (E_RNA) where: Base-Base interactions energy: -766.171 where: short stacking energy: -323.133 Base-Backbone interact. energy: 0.645 local terms energy: -337.564681 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -80.104 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -96.244 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: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1101.921871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.921871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.721871 (E_RNA) where: Base-Base interactions energy: -679.468 where: short stacking energy: -296.146 Base-Backbone interact. energy: -1.693 local terms energy: -341.561146 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -78.195 flat angles P-C4'-P energy: -51.561 tors. eta vs tors. theta energy: -88.768 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1051.821309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.821309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.421309 (E_RNA) where: Base-Base interactions energy: -586.827 where: short stacking energy: -262.178 Base-Backbone interact. energy: 0.343 local terms energy: -315.937540 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -72.438 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1058.209241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.209241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.809241 (E_RNA) where: Base-Base interactions energy: -624.963 where: short stacking energy: -267.078 Base-Backbone interact. energy: -3.031 local terms energy: -289.815709 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -69.695 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -67.733 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: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -955.645194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.645194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.445194 (E_RNA) where: Base-Base interactions energy: -527.910 where: short stacking energy: -221.789 Base-Backbone interact. energy: -0.691 local terms energy: -275.844310 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -69.748 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -52.805 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -914.970883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.970883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.970883 (E_RNA) where: Base-Base interactions energy: -517.116 where: short stacking energy: -206.114 Base-Backbone interact. energy: 12.345 local terms energy: -266.200496 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -45.441 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -903.690782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.690782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.690782 (E_RNA) where: Base-Base interactions energy: -501.463 where: short stacking energy: -223.003 Base-Backbone interact. energy: -0.034 local terms energy: -258.194357 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -54.902 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -722.264575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.264575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.464575 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.636 local terms energy: -215.663034 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -23.169 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: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1308.120902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.120902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.920902 (E_RNA) where: Base-Base interactions energy: -794.729 where: short stacking energy: -327.361 Base-Backbone interact. energy: 0.868 local terms energy: -363.060331 where: bonds (distance) C4'-P energy: -66.407 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -101.813 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1243.356742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.356742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.756742 (E_RNA) where: Base-Base interactions energy: -750.766 where: short stacking energy: -319.713 Base-Backbone interact. energy: -1.332 local terms energy: -361.658842 where: bonds (distance) C4'-P energy: -78.045 bonds (distance) P-C4' energy: -77.392 flat angles C4'-P-C4' energy: -68.327 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -89.832 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1232.795970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.795970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.995970 (E_RNA) where: Base-Base interactions energy: -732.031 where: short stacking energy: -330.965 Base-Backbone interact. energy: -0.582 local terms energy: -354.382949 where: bonds (distance) C4'-P energy: -72.933 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -76.424 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -101.139 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: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1088.126043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.126043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.926043 (E_RNA) where: Base-Base interactions energy: -678.458 where: short stacking energy: -303.524 Base-Backbone interact. energy: -0.270 local terms energy: -330.198981 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -90.680 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1065.321253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.321253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.321253 (E_RNA) where: Base-Base interactions energy: -617.867 where: short stacking energy: -253.633 Base-Backbone interact. energy: -0.965 local terms energy: -311.489566 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -72.375 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: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1039.035999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.035999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.635999 (E_RNA) where: Base-Base interactions energy: -596.695 where: short stacking energy: -263.163 Base-Backbone interact. energy: -0.159 local terms energy: -292.781392 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -74.863 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: 60 Temperature: 1.200000 Total energy: -955.766897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.766897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.966897 (E_RNA) where: Base-Base interactions energy: -526.788 where: short stacking energy: -224.319 Base-Backbone interact. energy: -0.872 local terms energy: -282.307026 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -64.278 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -56.590 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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -940.085862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.085862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.285862 (E_RNA) where: Base-Base interactions energy: -525.451 where: short stacking energy: -214.826 Base-Backbone interact. energy: -0.205 local terms energy: -268.630692 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -55.800 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: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -909.537220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.537220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.337220 (E_RNA) where: Base-Base interactions energy: -511.743 where: short stacking energy: -221.206 Base-Backbone interact. energy: -1.686 local terms energy: -253.908354 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -65.001 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -52.723 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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -733.565074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.565074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.765074 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -173.251 Base-Backbone interact. energy: 0.106 local terms energy: -219.174857 where: bonds (distance) C4'-P energy: -64.994 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -34.999 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1309.382622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.382622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.182622 (E_RNA) where: Base-Base interactions energy: -795.624 where: short stacking energy: -347.201 Base-Backbone interact. energy: 1.632 local terms energy: -364.190340 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -69.127 flat angles C4'-P-C4' energy: -77.516 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -98.962 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1272.992155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.992155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.592155 (E_RNA) where: Base-Base interactions energy: -763.744 where: short stacking energy: -346.128 Base-Backbone interact. energy: -1.143 local terms energy: -358.705346 where: bonds (distance) C4'-P energy: -72.517 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -104.339 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1208.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.244472 (E_RNA) where: Base-Base interactions energy: -741.712 where: short stacking energy: -336.759 Base-Backbone interact. energy: -2.354 local terms energy: -336.178192 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -71.327 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -94.197 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: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1116.866302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.866302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.866302 (E_RNA) where: Base-Base interactions energy: -648.489 where: short stacking energy: -289.792 Base-Backbone interact. energy: -1.633 local terms energy: -322.744281 where: bonds (distance) C4'-P energy: -66.641 bonds (distance) P-C4' energy: -65.420 flat angles C4'-P-C4' energy: -77.285 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -82.462 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1041.385556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.385556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.185556 (E_RNA) where: Base-Base interactions energy: -669.741 where: short stacking energy: -269.958 Base-Backbone interact. energy: -1.010 local terms energy: -291.434111 where: bonds (distance) C4'-P energy: -64.035 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -83.096 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: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1068.967870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.967870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.167870 (E_RNA) where: Base-Base interactions energy: -610.872 where: short stacking energy: -275.808 Base-Backbone interact. energy: 1.115 local terms energy: -313.410698 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -82.606 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -988.252383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.252383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.652383 (E_RNA) where: Base-Base interactions energy: -551.820 where: short stacking energy: -250.889 Base-Backbone interact. energy: 0.924 local terms energy: -289.756216 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -68.676 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: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -906.281766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.281766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.881766 (E_RNA) where: Base-Base interactions energy: -519.859 where: short stacking energy: -234.585 Base-Backbone interact. energy: -2.105 local terms energy: -234.918423 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -48.378 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: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -895.467608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.467608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.667608 (E_RNA) where: Base-Base interactions energy: -493.831 where: short stacking energy: -223.761 Base-Backbone interact. energy: -0.302 local terms energy: -255.534361 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -49.165 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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -759.983839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.983839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.783839 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -169.677 Base-Backbone interact. energy: 0.498 local terms energy: -249.459102 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -35.592 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: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1304.223248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.223248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.023248 (E_RNA) where: Base-Base interactions energy: -795.786 where: short stacking energy: -357.710 Base-Backbone interact. energy: -1.767 local terms energy: -355.470456 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -72.864 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -96.727 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: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1264.133817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.133817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.533817 (E_RNA) where: Base-Base interactions energy: -758.993 where: short stacking energy: -358.065 Base-Backbone interact. energy: -0.802 local terms energy: -356.739470 where: bonds (distance) C4'-P energy: -71.766 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -75.462 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -104.041 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1171.563991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.563991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.163991 (E_RNA) where: Base-Base interactions energy: -719.704 where: short stacking energy: -295.830 Base-Backbone interact. energy: 0.552 local terms energy: -321.012099 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -61.878 flat angles C4'-P-C4' energy: -70.487 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -84.089 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1098.386055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.386055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.186055 (E_RNA) where: Base-Base interactions energy: -638.796 where: short stacking energy: -272.665 Base-Backbone interact. energy: -0.044 local terms energy: -317.346183 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -74.879 flat angles P-C4'-P energy: -47.030 tors. eta vs tors. theta energy: -72.761 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1092.073260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.073260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.473260 (E_RNA) where: Base-Base interactions energy: -634.147 where: short stacking energy: -280.858 Base-Backbone interact. energy: -0.777 local terms energy: -309.548421 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -66.746 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -72.520 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: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -931.781383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.781383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.581383 (E_RNA) where: Base-Base interactions energy: -559.523 where: short stacking energy: -242.097 Base-Backbone interact. energy: -0.868 local terms energy: -292.191108 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -62.968 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -66.110 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: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -968.763448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.763448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.363448 (E_RNA) where: Base-Base interactions energy: -509.767 where: short stacking energy: -227.872 Base-Backbone interact. energy: -0.278 local terms energy: -309.318565 where: bonds (distance) C4'-P energy: -57.858 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -66.842 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -904.839714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.839714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.239714 (E_RNA) where: Base-Base interactions energy: -489.404 where: short stacking energy: -215.348 Base-Backbone interact. energy: -1.307 local terms energy: -275.528207 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -65.334 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -49.666 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: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -829.820394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.820394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.020394 (E_RNA) where: Base-Base interactions energy: -463.834 where: short stacking energy: -208.957 Base-Backbone interact. energy: 0.674 local terms energy: -238.860825 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -68.117 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -37.244 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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -894.658438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.658438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.658438 (E_RNA) where: Base-Base interactions energy: -496.458 where: short stacking energy: -207.846 Base-Backbone interact. energy: 2.261 local terms energy: -256.461614 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -46.750 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1289.583940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.583940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.183940 (E_RNA) where: Base-Base interactions energy: -769.937 where: short stacking energy: -330.830 Base-Backbone interact. energy: -1.261 local terms energy: -368.986385 where: bonds (distance) C4'-P energy: -73.635 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -76.675 flat angles P-C4'-P energy: -53.605 tors. eta vs tors. theta energy: -94.679 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1257.274248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.274248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.874248 (E_RNA) where: Base-Base interactions energy: -737.727 where: short stacking energy: -347.117 Base-Backbone interact. energy: -0.334 local terms energy: -369.813174 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -81.034 flat angles P-C4'-P energy: -57.390 tors. eta vs tors. theta energy: -105.740 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1226.356508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.356508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.756508 (E_RNA) where: Base-Base interactions energy: -770.675 where: short stacking energy: -302.184 Base-Backbone interact. energy: 0.508 local terms energy: -326.590211 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -49.143 tors. eta vs tors. theta energy: -78.996 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1094.958672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.958672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.958672 (E_RNA) where: Base-Base interactions energy: -644.638 where: short stacking energy: -290.077 Base-Backbone interact. energy: 1.176 local terms energy: -316.495844 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -67.928 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -70.424 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1109.947352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.947352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.747352 (E_RNA) where: Base-Base interactions energy: -657.390 where: short stacking energy: -291.552 Base-Backbone interact. energy: -0.049 local terms energy: -301.308220 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -85.626 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1006.268720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.268720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.868720 (E_RNA) where: Base-Base interactions energy: -561.528 where: short stacking energy: -249.479 Base-Backbone interact. energy: -0.702 local terms energy: -294.638193 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -62.723 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -65.024 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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -876.918426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.918426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.318426 (E_RNA) where: Base-Base interactions energy: -544.435 where: short stacking energy: -224.967 Base-Backbone interact. energy: -3.281 local terms energy: -253.603096 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -55.408 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -891.015561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.015561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.415561 (E_RNA) where: Base-Base interactions energy: -479.700 where: short stacking energy: -208.693 Base-Backbone interact. energy: 0.712 local terms energy: -264.427698 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -69.707 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -47.682 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -824.280461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.280461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.080461 (E_RNA) where: Base-Base interactions energy: -455.340 where: short stacking energy: -207.766 Base-Backbone interact. energy: 2.746 local terms energy: -247.485784 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -66.382 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -42.339 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -864.434594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.434594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.234594 (E_RNA) where: Base-Base interactions energy: -462.519 where: short stacking energy: -201.358 Base-Backbone interact. energy: 0.241 local terms energy: -250.956774 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -46.085 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1290.116454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.116454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.716454 (E_RNA) where: Base-Base interactions energy: -760.038 where: short stacking energy: -355.230 Base-Backbone interact. energy: 0.074 local terms energy: -380.752075 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -83.078 flat angles P-C4'-P energy: -55.094 tors. eta vs tors. theta energy: -104.442 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: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1262.827385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.827385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.627385 (E_RNA) where: Base-Base interactions energy: -760.012 where: short stacking energy: -329.930 Base-Backbone interact. energy: -2.776 local terms energy: -348.839091 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -76.030 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -96.285 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1227.181619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.181619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.781619 (E_RNA) where: Base-Base interactions energy: -770.448 where: short stacking energy: -288.870 Base-Backbone interact. energy: -1.685 local terms energy: -323.648181 where: bonds (distance) C4'-P energy: -64.019 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -69.589 flat angles P-C4'-P energy: -48.454 tors. eta vs tors. theta energy: -75.578 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: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1149.958391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.958391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.758391 (E_RNA) where: Base-Base interactions energy: -691.879 where: short stacking energy: -286.838 Base-Backbone interact. energy: 1.345 local terms energy: -317.224826 where: bonds (distance) C4'-P energy: -64.777 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -71.144 flat angles P-C4'-P energy: -46.771 tors. eta vs tors. theta energy: -72.931 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1071.233580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.233580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.833580 (E_RNA) where: Base-Base interactions energy: -613.110 where: short stacking energy: -281.670 Base-Backbone interact. energy: -0.974 local terms energy: -307.749649 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -72.355 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -76.015 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1100.471967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.471967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.671967 (E_RNA) where: Base-Base interactions energy: -638.278 where: short stacking energy: -289.207 Base-Backbone interact. energy: -2.185 local terms energy: -314.208931 where: bonds (distance) C4'-P energy: -69.928 bonds (distance) P-C4' energy: -68.180 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -82.577 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -938.698166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.698166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.498166 (E_RNA) where: Base-Base interactions energy: -515.688 where: short stacking energy: -224.375 Base-Backbone interact. energy: 0.451 local terms energy: -272.261442 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -52.079 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -843.636500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.636500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.036500 (E_RNA) where: Base-Base interactions energy: -493.616 where: short stacking energy: -214.053 Base-Backbone interact. energy: 1.419 local terms energy: -275.839406 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -65.302 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -56.955 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -856.949365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.949365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.949365 (E_RNA) where: Base-Base interactions energy: -462.520 where: short stacking energy: -207.782 Base-Backbone interact. energy: -0.103 local terms energy: -250.326282 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -43.760 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -791.808660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.808660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.608660 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -171.472 Base-Backbone interact. energy: -1.642 local terms energy: -228.472927 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -23.334 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1287.506377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.506377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.906377 (E_RNA) where: Base-Base interactions energy: -749.781 where: short stacking energy: -355.873 Base-Backbone interact. energy: -0.145 local terms energy: -389.979827 where: bonds (distance) C4'-P energy: -68.537 bonds (distance) P-C4' energy: -72.717 flat angles C4'-P-C4' energy: -81.561 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -107.866 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1275.515199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.515199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.315199 (E_RNA) where: Base-Base interactions energy: -780.955 where: short stacking energy: -335.547 Base-Backbone interact. energy: -1.950 local terms energy: -341.410505 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -69.326 flat angles C4'-P-C4' energy: -75.505 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -97.470 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1230.697033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.697033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.297033 (E_RNA) where: Base-Base interactions energy: -752.737 where: short stacking energy: -326.292 Base-Backbone interact. energy: -0.172 local terms energy: -346.387805 where: bonds (distance) C4'-P energy: -64.782 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -78.601 flat angles P-C4'-P energy: -45.812 tors. eta vs tors. theta energy: -87.926 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: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1125.919343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.919343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.519343 (E_RNA) where: Base-Base interactions energy: -664.784 where: short stacking energy: -268.335 Base-Backbone interact. energy: -2.008 local terms energy: -318.726663 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -74.152 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -78.926 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1084.808074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.808074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.408074 (E_RNA) where: Base-Base interactions energy: -622.091 where: short stacking energy: -293.847 Base-Backbone interact. energy: -0.533 local terms energy: -312.784173 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -73.093 flat angles P-C4'-P energy: -50.167 tors. eta vs tors. theta energy: -76.094 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1050.315701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.315701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.715701 (E_RNA) where: Base-Base interactions energy: -608.964 where: short stacking energy: -270.826 Base-Backbone interact. energy: -1.612 local terms energy: -292.139766 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -71.038 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -69.600 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -949.131612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.131612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.931612 (E_RNA) where: Base-Base interactions energy: -523.839 where: short stacking energy: -244.108 Base-Backbone interact. energy: 2.031 local terms energy: -276.123482 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -66.842 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -61.138 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -869.658474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.658474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.058474 (E_RNA) where: Base-Base interactions energy: -481.904 where: short stacking energy: -197.244 Base-Backbone interact. energy: 1.768 local terms energy: -241.921993 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -35.119 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -762.590977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.590977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.990977 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -188.531 Base-Backbone interact. energy: -1.408 local terms energy: -242.704848 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -41.953 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -823.655664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.655664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.055664 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -187.431 Base-Backbone interact. energy: 1.144 local terms energy: -248.856692 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -34.467 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1276.962718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.962718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.362718 (E_RNA) where: Base-Base interactions energy: -752.857 where: short stacking energy: -337.215 Base-Backbone interact. energy: 0.606 local terms energy: -377.111783 where: bonds (distance) C4'-P energy: -78.240 bonds (distance) P-C4' energy: -69.829 flat angles C4'-P-C4' energy: -76.684 flat angles P-C4'-P energy: -51.911 tors. eta vs tors. theta energy: -100.448 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1281.303323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.303323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.903323 (E_RNA) where: Base-Base interactions energy: -789.787 where: short stacking energy: -324.015 Base-Backbone interact. energy: -2.135 local terms energy: -339.981835 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -68.188 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -99.597 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1228.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.524116 (E_RNA) where: Base-Base interactions energy: -774.047 where: short stacking energy: -326.160 Base-Backbone interact. energy: 4.045 local terms energy: -328.522471 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -71.370 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -91.516 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1129.921998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.921998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.921998 (E_RNA) where: Base-Base interactions energy: -662.215 where: short stacking energy: -276.829 Base-Backbone interact. energy: -4.810 local terms energy: -327.896937 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -64.099 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -59.243 tors. eta vs tors. theta energy: -73.340 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1043.114581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.114581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.714581 (E_RNA) where: Base-Base interactions energy: -596.791 where: short stacking energy: -259.103 Base-Backbone interact. energy: 3.478 local terms energy: -300.401895 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -69.877 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -61.088 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: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1064.129383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.129383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.929383 (E_RNA) where: Base-Base interactions energy: -618.374 where: short stacking energy: -276.022 Base-Backbone interact. energy: -0.863 local terms energy: -302.693222 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -72.330 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -991.992966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.992966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.192966 (E_RNA) where: Base-Base interactions energy: -543.196 where: short stacking energy: -226.456 Base-Backbone interact. energy: 1.832 local terms energy: -304.829133 where: bonds (distance) C4'-P energy: -70.199 bonds (distance) P-C4' energy: -62.801 flat angles C4'-P-C4' energy: -69.198 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -60.203 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -901.105602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.105602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.905602 (E_RNA) where: Base-Base interactions energy: -498.898 where: short stacking energy: -226.324 Base-Backbone interact. energy: -2.475 local terms energy: -257.532774 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -51.533 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: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -862.530839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.530839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.730839 (E_RNA) where: Base-Base interactions energy: -493.599 where: short stacking energy: -204.569 Base-Backbone interact. energy: 0.390 local terms energy: -241.520992 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -37.482 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -727.419228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.419228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.819228 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -180.070 Base-Backbone interact. energy: -0.676 local terms energy: -222.447398 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -36.559 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1283.618808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.618808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.418808 (E_RNA) where: Base-Base interactions energy: -752.968 where: short stacking energy: -358.900 Base-Backbone interact. energy: -1.352 local terms energy: -378.098989 where: bonds (distance) C4'-P energy: -67.849 bonds (distance) P-C4' energy: -73.503 flat angles C4'-P-C4' energy: -75.436 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -106.272 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1276.103588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.103588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.703588 (E_RNA) where: Base-Base interactions energy: -782.822 where: short stacking energy: -332.242 Base-Backbone interact. energy: -0.006 local terms energy: -343.875045 where: bonds (distance) C4'-P energy: -65.853 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -76.403 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -86.721 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1232.750293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.750293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.150293 (E_RNA) where: Base-Base interactions energy: -747.608 where: short stacking energy: -310.575 Base-Backbone interact. energy: 4.223 local terms energy: -359.765333 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -75.203 flat angles C4'-P-C4' energy: -74.759 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -87.281 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1191.806144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.806144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.006144 (E_RNA) where: Base-Base interactions energy: -707.434 where: short stacking energy: -301.225 Base-Backbone interact. energy: -2.252 local terms energy: -345.319924 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -69.359 flat angles C4'-P-C4' energy: -74.827 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -91.129 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1106.941560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.941560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.541560 (E_RNA) where: Base-Base interactions energy: -637.059 where: short stacking energy: -294.930 Base-Backbone interact. energy: -1.716 local terms energy: -318.766111 where: bonds (distance) C4'-P energy: -61.105 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -84.492 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: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1069.457601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.457601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.857601 (E_RNA) where: Base-Base interactions energy: -617.457 where: short stacking energy: -271.653 Base-Backbone interact. energy: 0.847 local terms energy: -305.247884 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -66.043 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -997.406125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.406125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.206125 (E_RNA) where: Base-Base interactions energy: -556.245 where: short stacking energy: -244.659 Base-Backbone interact. energy: 5.334 local terms energy: -295.295292 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -60.798 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -891.660963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.660963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.660963 (E_RNA) where: Base-Base interactions energy: -503.288 where: short stacking energy: -224.238 Base-Backbone interact. energy: -0.885 local terms energy: -243.487624 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -47.002 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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -806.684739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.684739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.684739 (E_RNA) where: Base-Base interactions energy: -451.687 where: short stacking energy: -191.110 Base-Backbone interact. energy: 3.020 local terms energy: -223.017367 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -33.018 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -722.983985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.983985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.783985 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -186.420 Base-Backbone interact. energy: 2.622 local terms energy: -239.625132 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -33.648 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1281.950800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.950800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.750800 (E_RNA) where: Base-Base interactions energy: -765.256 where: short stacking energy: -365.104 Base-Backbone interact. energy: -0.512 local terms energy: -364.983059 where: bonds (distance) C4'-P energy: -67.576 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -99.819 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1275.963352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.963352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.563352 (E_RNA) where: Base-Base interactions energy: -777.286 where: short stacking energy: -322.523 Base-Backbone interact. energy: -1.890 local terms energy: -347.386808 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -89.332 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: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1234.162485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.162485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.962485 (E_RNA) where: Base-Base interactions energy: -762.192 where: short stacking energy: -321.091 Base-Backbone interact. energy: -0.371 local terms energy: -338.400156 where: bonds (distance) C4'-P energy: -66.542 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -84.838 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1184.291932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.291932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.091932 (E_RNA) where: Base-Base interactions energy: -722.438 where: short stacking energy: -298.938 Base-Backbone interact. energy: 1.521 local terms energy: -321.175752 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -81.488 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1120.598220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.598220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.398220 (E_RNA) where: Base-Base interactions energy: -645.187 where: short stacking energy: -292.389 Base-Backbone interact. energy: 1.765 local terms energy: -325.976235 where: bonds (distance) C4'-P energy: -72.831 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -89.527 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: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1092.723512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.723512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.523512 (E_RNA) where: Base-Base interactions energy: -609.173 where: short stacking energy: -267.360 Base-Backbone interact. energy: 0.136 local terms energy: -332.485940 where: bonds (distance) C4'-P energy: -64.258 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -76.152 flat angles P-C4'-P energy: -53.254 tors. eta vs tors. theta energy: -71.406 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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -990.952149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.952149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.352149 (E_RNA) where: Base-Base interactions energy: -560.567 where: short stacking energy: -251.662 Base-Backbone interact. energy: -0.953 local terms energy: -281.831267 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -62.182 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -900.473877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.473877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.673877 (E_RNA) where: Base-Base interactions energy: -482.485 where: short stacking energy: -204.200 Base-Backbone interact. energy: 1.665 local terms energy: -273.853733 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -64.134 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -49.695 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: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -802.751912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.751912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.751912 (E_RNA) where: Base-Base interactions energy: -444.964 where: short stacking energy: -191.991 Base-Backbone interact. energy: 1.469 local terms energy: -233.256595 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -43.559 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -707.118383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.118383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.718383 (E_RNA) where: Base-Base interactions energy: -377.865 where: short stacking energy: -177.012 Base-Backbone interact. energy: -0.368 local terms energy: -251.484967 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: -77.400 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1304.630612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.630612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.430612 (E_RNA) where: Base-Base interactions energy: -778.897 where: short stacking energy: -341.511 Base-Backbone interact. energy: -1.236 local terms energy: -373.297262 where: bonds (distance) C4'-P energy: -66.325 bonds (distance) P-C4' energy: -78.979 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -53.187 tors. eta vs tors. theta energy: -101.034 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: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1240.594232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.594232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.194232 (E_RNA) where: Base-Base interactions energy: -766.844 where: short stacking energy: -314.109 Base-Backbone interact. energy: -2.137 local terms energy: -340.213361 where: bonds (distance) C4'-P energy: -64.841 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -75.014 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -90.720 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: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1254.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.548452 (E_RNA) where: Base-Base interactions energy: -754.817 where: short stacking energy: -317.839 Base-Backbone interact. energy: 0.548 local terms energy: -351.279123 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -72.781 flat angles C4'-P-C4' energy: -74.400 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -92.869 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1153.920556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.920556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.720556 (E_RNA) where: Base-Base interactions energy: -700.028 where: short stacking energy: -297.557 Base-Backbone interact. energy: 0.048 local terms energy: -311.740260 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -79.174 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1111.825401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.825401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.025401 (E_RNA) where: Base-Base interactions energy: -658.225 where: short stacking energy: -302.616 Base-Backbone interact. energy: -1.070 local terms energy: -306.730407 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -80.333 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1062.259860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.259860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.859860 (E_RNA) where: Base-Base interactions energy: -630.784 where: short stacking energy: -274.662 Base-Backbone interact. energy: -0.093 local terms energy: -281.982971 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -65.746 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -69.922 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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -979.780584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.780584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.780584 (E_RNA) where: Base-Base interactions energy: -548.552 where: short stacking energy: -239.294 Base-Backbone interact. energy: -1.739 local terms energy: -285.489810 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -68.536 flat angles C4'-P-C4' energy: -67.413 flat angles P-C4'-P energy: -46.825 tors. eta vs tors. theta energy: -52.750 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -889.308990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.308990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.708990 (E_RNA) where: Base-Base interactions energy: -482.937 where: short stacking energy: -208.813 Base-Backbone interact. energy: 0.706 local terms energy: -259.478595 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -58.807 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -37.160 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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -837.078735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.078735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.478735 (E_RNA) where: Base-Base interactions energy: -460.919 where: short stacking energy: -213.133 Base-Backbone interact. energy: 1.167 local terms energy: -238.727225 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -49.352 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -709.180453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.180453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.980453 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -171.034 Base-Backbone interact. energy: -1.989 local terms energy: -220.395397 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -27.982 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1290.333932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.333932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.933932 (E_RNA) where: Base-Base interactions energy: -793.600 where: short stacking energy: -329.067 Base-Backbone interact. energy: -1.743 local terms energy: -363.591417 where: bonds (distance) C4'-P energy: -69.442 bonds (distance) P-C4' energy: -74.069 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -52.737 tors. eta vs tors. theta energy: -93.721 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1257.419166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.419166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.019166 (E_RNA) where: Base-Base interactions energy: -749.972 where: short stacking energy: -337.149 Base-Backbone interact. energy: -0.330 local terms energy: -357.717122 where: bonds (distance) C4'-P energy: -70.455 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -52.776 tors. eta vs tors. theta energy: -100.539 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1261.539663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.539663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.939663 (E_RNA) where: Base-Base interactions energy: -748.212 where: short stacking energy: -322.139 Base-Backbone interact. energy: -1.906 local terms energy: -363.822139 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -70.730 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -92.515 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: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1170.558864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.558864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.158864 (E_RNA) where: Base-Base interactions energy: -725.654 where: short stacking energy: -300.984 Base-Backbone interact. energy: 2.783 local terms energy: -307.287252 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -82.280 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: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1067.847134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.847134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.447134 (E_RNA) where: Base-Base interactions energy: -611.647 where: short stacking energy: -262.637 Base-Backbone interact. energy: -2.362 local terms energy: -304.437826 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -77.072 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1067.442732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.442732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.842732 (E_RNA) where: Base-Base interactions energy: -611.255 where: short stacking energy: -274.462 Base-Backbone interact. energy: -0.597 local terms energy: -307.990967 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -83.027 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -972.977747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.977747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.177747 (E_RNA) where: Base-Base interactions energy: -567.701 where: short stacking energy: -249.344 Base-Backbone interact. energy: 6.212 local terms energy: -265.688368 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -61.793 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -851.675989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.675989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.075989 (E_RNA) where: Base-Base interactions energy: -462.189 where: short stacking energy: -189.963 Base-Backbone interact. energy: 1.694 local terms energy: -243.580836 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -36.832 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: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -840.829057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.829057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.629057 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -196.997 Base-Backbone interact. energy: -1.391 local terms energy: -267.009642 where: bonds (distance) C4'-P energy: -63.833 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -47.812 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -691.147607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.147607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.747607 (E_RNA) where: Base-Base interactions energy: -369.876 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.984 local terms energy: -242.887295 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1313.339671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.339671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.939671 (E_RNA) where: Base-Base interactions energy: -804.011 where: short stacking energy: -344.948 Base-Backbone interact. energy: -2.345 local terms energy: -375.584273 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -81.488 flat angles P-C4'-P energy: -57.512 tors. eta vs tors. theta energy: -101.288 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1279.495311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.495311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.895311 (E_RNA) where: Base-Base interactions energy: -777.491 where: short stacking energy: -313.016 Base-Backbone interact. energy: -1.882 local terms energy: -352.522879 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -65.806 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -92.826 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1249.597243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.597243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.997243 (E_RNA) where: Base-Base interactions energy: -733.905 where: short stacking energy: -326.366 Base-Backbone interact. energy: -2.723 local terms energy: -365.368607 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -79.605 flat angles C4'-P-C4' energy: -70.531 flat angles P-C4'-P energy: -51.976 tors. eta vs tors. theta energy: -95.717 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1172.813695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.813695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.213695 (E_RNA) where: Base-Base interactions energy: -710.348 where: short stacking energy: -302.694 Base-Backbone interact. energy: -0.894 local terms energy: -322.971475 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -88.025 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: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1055.771085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.771085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.171085 (E_RNA) where: Base-Base interactions energy: -594.749 where: short stacking energy: -254.337 Base-Backbone interact. energy: -1.168 local terms energy: -312.253815 where: bonds (distance) C4'-P energy: -65.438 bonds (distance) P-C4' energy: -69.688 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -61.321 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -993.857228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.857228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.457228 (E_RNA) where: Base-Base interactions energy: -546.188 where: short stacking energy: -236.572 Base-Backbone interact. energy: -0.445 local terms energy: -297.825075 where: bonds (distance) C4'-P energy: -61.755 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -58.365 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -988.507222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.507222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.907222 (E_RNA) where: Base-Base interactions energy: -554.689 where: short stacking energy: -232.219 Base-Backbone interact. energy: 1.913 local terms energy: -288.131120 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -63.193 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -61.065 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -888.186937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.186937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.986937 (E_RNA) where: Base-Base interactions energy: -479.766 where: short stacking energy: -190.608 Base-Backbone interact. energy: -1.250 local terms energy: -255.970750 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -32.511 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -909.683064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.683064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.483064 (E_RNA) where: Base-Base interactions energy: -508.444 where: short stacking energy: -217.220 Base-Backbone interact. energy: -0.275 local terms energy: -249.764323 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -53.432 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -645.610965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.610965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210965 (E_RNA) where: Base-Base interactions energy: -354.621 where: short stacking energy: -159.584 Base-Backbone interact. energy: -2.038 local terms energy: -211.552019 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -67.428 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1292.571280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.571280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.171280 (E_RNA) where: Base-Base interactions energy: -785.498 where: short stacking energy: -332.098 Base-Backbone interact. energy: -0.425 local terms energy: -375.247719 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -70.406 flat angles C4'-P-C4' energy: -84.546 flat angles P-C4'-P energy: -57.790 tors. eta vs tors. theta energy: -94.676 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1276.121761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.121761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.921761 (E_RNA) where: Base-Base interactions energy: -754.223 where: short stacking energy: -324.548 Base-Backbone interact. energy: -1.697 local terms energy: -369.002296 where: bonds (distance) C4'-P energy: -75.887 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -73.892 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -107.144 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1220.232715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.232715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.032715 (E_RNA) where: Base-Base interactions energy: -712.641 where: short stacking energy: -331.753 Base-Backbone interact. energy: -1.198 local terms energy: -355.193323 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -70.785 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -104.776 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1178.519070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.519070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.919070 (E_RNA) where: Base-Base interactions energy: -726.053 where: short stacking energy: -310.021 Base-Backbone interact. energy: -0.668 local terms energy: -313.198945 where: bonds (distance) C4'-P energy: -65.853 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -77.927 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: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1105.312044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.312044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.112044 (E_RNA) where: Base-Base interactions energy: -654.705 where: short stacking energy: -277.069 Base-Backbone interact. energy: 0.234 local terms energy: -299.641182 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -78.377 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: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1023.233350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.233350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.633350 (E_RNA) where: Base-Base interactions energy: -567.524 where: short stacking energy: -250.060 Base-Backbone interact. energy: 0.955 local terms energy: -309.064112 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -67.191 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -958.919081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.919081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.519081 (E_RNA) where: Base-Base interactions energy: -526.959 where: short stacking energy: -230.519 Base-Backbone interact. energy: 0.533 local terms energy: -283.092847 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -57.717 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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -867.929384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.929384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.529384 (E_RNA) where: Base-Base interactions energy: -467.422 where: short stacking energy: -181.624 Base-Backbone interact. energy: 0.297 local terms energy: -251.403970 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -72.920 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -22.552 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -915.494618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.494618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.494618 (E_RNA) where: Base-Base interactions energy: -525.533 where: short stacking energy: -224.215 Base-Backbone interact. energy: -0.602 local terms energy: -245.360064 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -59.287 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -676.732423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.732423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.532423 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -159.710 Base-Backbone interact. energy: -1.304 local terms energy: -232.354709 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -25.788 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1312.306238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.306238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.706238 (E_RNA) where: Base-Base interactions energy: -815.962 where: short stacking energy: -322.029 Base-Backbone interact. energy: -4.463 local terms energy: -362.280401 where: bonds (distance) C4'-P energy: -79.344 bonds (distance) P-C4' energy: -69.025 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -95.228 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1314.704768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.704768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.504768 (E_RNA) where: Base-Base interactions energy: -797.466 where: short stacking energy: -332.171 Base-Backbone interact. energy: -1.388 local terms energy: -364.651093 where: bonds (distance) C4'-P energy: -69.373 bonds (distance) P-C4' energy: -63.965 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -55.405 tors. eta vs tors. theta energy: -102.234 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1237.850816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.850816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.450816 (E_RNA) where: Base-Base interactions energy: -727.402 where: short stacking energy: -326.171 Base-Backbone interact. energy: -0.730 local terms energy: -360.318736 where: bonds (distance) C4'-P energy: -63.315 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -77.478 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -104.070 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1190.540862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.540862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.340862 (E_RNA) where: Base-Base interactions energy: -707.096 where: short stacking energy: -304.719 Base-Backbone interact. energy: 1.537 local terms energy: -342.781761 where: bonds (distance) C4'-P energy: -61.163 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -90.307 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: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1107.967097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.967097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.567097 (E_RNA) where: Base-Base interactions energy: -635.983 where: short stacking energy: -302.563 Base-Backbone interact. energy: -0.860 local terms energy: -321.724088 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -72.849 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -79.284 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: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1063.365916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.365916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.965916 (E_RNA) where: Base-Base interactions energy: -605.575 where: short stacking energy: -241.969 Base-Backbone interact. energy: -1.060 local terms energy: -307.330976 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -75.044 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -997.971544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.971544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.371544 (E_RNA) where: Base-Base interactions energy: -565.995 where: short stacking energy: -258.652 Base-Backbone interact. energy: -0.294 local terms energy: -284.082327 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -70.577 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -860.984098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.984098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.384098 (E_RNA) where: Base-Base interactions energy: -477.522 where: short stacking energy: -190.934 Base-Backbone interact. energy: -1.002 local terms energy: -234.860548 where: bonds (distance) C4'-P energy: -72.779 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -25.425 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -878.846131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.846131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.046131 (E_RNA) where: Base-Base interactions energy: -478.461 where: short stacking energy: -191.846 Base-Backbone interact. energy: -1.477 local terms energy: -253.107772 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -45.615 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -693.948132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.948132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.348132 (E_RNA) where: Base-Base interactions energy: -363.454 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.660 local terms energy: -254.234136 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -37.944 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1320.758260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.758260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.358260 (E_RNA) where: Base-Base interactions energy: -816.845 where: short stacking energy: -334.578 Base-Backbone interact. energy: 1.665 local terms energy: -356.177542 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -72.760 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -95.788 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1283.124293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.124293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.524293 (E_RNA) where: Base-Base interactions energy: -790.204 where: short stacking energy: -325.739 Base-Backbone interact. energy: -1.439 local terms energy: -361.881401 where: bonds (distance) C4'-P energy: -72.566 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -81.060 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -92.112 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1250.982299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.982299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.982299 (E_RNA) where: Base-Base interactions energy: -754.932 where: short stacking energy: -350.825 Base-Backbone interact. energy: -0.924 local terms energy: -351.126922 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -64.749 flat angles C4'-P-C4' energy: -82.375 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -105.514 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: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1181.465352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.465352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.865352 (E_RNA) where: Base-Base interactions energy: -715.037 where: short stacking energy: -297.566 Base-Backbone interact. energy: -1.151 local terms energy: -326.677300 where: bonds (distance) C4'-P energy: -69.903 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -69.253 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -80.157 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1129.486538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.486538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.886538 (E_RNA) where: Base-Base interactions energy: -657.978 where: short stacking energy: -290.989 Base-Backbone interact. energy: -1.810 local terms energy: -322.098407 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -73.024 flat angles P-C4'-P energy: -52.045 tors. eta vs tors. theta energy: -74.635 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1085.021044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.021044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.821044 (E_RNA) where: Base-Base interactions energy: -608.462 where: short stacking energy: -277.580 Base-Backbone interact. energy: -1.834 local terms energy: -323.525401 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -84.541 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -949.301155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.301155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.701155 (E_RNA) where: Base-Base interactions energy: -532.592 where: short stacking energy: -231.872 Base-Backbone interact. energy: -1.759 local terms energy: -267.350010 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -53.832 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -873.488220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.488220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.888220 (E_RNA) where: Base-Base interactions energy: -480.037 where: short stacking energy: -202.829 Base-Backbone interact. energy: 2.444 local terms energy: -248.294988 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -44.000 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -909.971754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.971754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.571754 (E_RNA) where: Base-Base interactions energy: -481.814 where: short stacking energy: -195.494 Base-Backbone interact. energy: 0.524 local terms energy: -279.281936 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -50.349 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: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -682.956814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.956814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.756814 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -182.144 Base-Backbone interact. energy: 1.533 local terms energy: -224.182905 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -30.829 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1323.578045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.578045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.178045 (E_RNA) where: Base-Base interactions energy: -808.592 where: short stacking energy: -342.047 Base-Backbone interact. energy: -0.197 local terms energy: -365.389012 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -75.372 flat angles C4'-P-C4' energy: -76.517 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -98.671 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1282.786043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.786043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.586043 (E_RNA) where: Base-Base interactions energy: -795.175 where: short stacking energy: -313.694 Base-Backbone interact. energy: -2.361 local terms energy: -352.049775 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -73.392 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -56.939 tors. eta vs tors. theta energy: -90.610 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1273.960139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.960139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.360139 (E_RNA) where: Base-Base interactions energy: -761.319 where: short stacking energy: -356.495 Base-Backbone interact. energy: -1.345 local terms energy: -363.696283 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -53.088 tors. eta vs tors. theta energy: -114.230 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: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1142.700363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.700363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.300363 (E_RNA) where: Base-Base interactions energy: -675.404 where: short stacking energy: -308.787 Base-Backbone interact. energy: -3.928 local terms energy: -313.967844 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -87.695 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: 75 Temperature: 1.100000 Total energy: -1131.935581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.935581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.735581 (E_RNA) where: Base-Base interactions energy: -690.298 where: short stacking energy: -287.497 Base-Backbone interact. energy: -0.905 local terms energy: -307.532889 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -78.083 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1040.646819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.646819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.246819 (E_RNA) where: Base-Base interactions energy: -588.782 where: short stacking energy: -256.144 Base-Backbone interact. energy: -0.859 local terms energy: -301.606453 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -75.058 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -68.811 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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -959.484968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.484968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.284968 (E_RNA) where: Base-Base interactions energy: -524.167 where: short stacking energy: -245.418 Base-Backbone interact. energy: 1.848 local terms energy: -285.966150 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -60.375 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -918.598641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.598641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.998641 (E_RNA) where: Base-Base interactions energy: -509.819 where: short stacking energy: -225.867 Base-Backbone interact. energy: -0.607 local terms energy: -260.572431 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -66.738 flat angles C4'-P-C4' energy: -70.267 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -47.885 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: 75 Temperature: 1.300000 Total energy: -832.484007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.484007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.884007 (E_RNA) where: Base-Base interactions energy: -466.450 where: short stacking energy: -189.669 Base-Backbone interact. energy: -0.859 local terms energy: -217.574853 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -29.490 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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -695.994335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.994335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.794335 (E_RNA) where: Base-Base interactions energy: -394.206 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.817 local terms energy: -221.771997 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -37.706 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: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1351.410844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.410844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.210844 (E_RNA) where: Base-Base interactions energy: -826.160 where: short stacking energy: -348.896 Base-Backbone interact. energy: -0.301 local terms energy: -373.749721 where: bonds (distance) C4'-P energy: -71.795 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -72.806 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -100.295 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: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1244.934982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.934982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.534982 (E_RNA) where: Base-Base interactions energy: -791.015 where: short stacking energy: -312.980 Base-Backbone interact. energy: -2.022 local terms energy: -320.497947 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -83.124 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -84.006 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1250.876619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.876619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.676619 (E_RNA) where: Base-Base interactions energy: -726.164 where: short stacking energy: -316.730 Base-Backbone interact. energy: -0.457 local terms energy: -373.055616 where: bonds (distance) C4'-P energy: -71.329 bonds (distance) P-C4' energy: -72.478 flat angles C4'-P-C4' energy: -79.845 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -100.633 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: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1143.752715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.752715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.552715 (E_RNA) where: Base-Base interactions energy: -660.630 where: short stacking energy: -290.772 Base-Backbone interact. energy: 0.028 local terms energy: -331.950399 where: bonds (distance) C4'-P energy: -62.530 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -73.102 flat angles P-C4'-P energy: -52.560 tors. eta vs tors. theta energy: -77.242 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1117.120125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.120125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.720125 (E_RNA) where: Base-Base interactions energy: -674.934 where: short stacking energy: -273.390 Base-Backbone interact. energy: 0.265 local terms energy: -302.050951 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -76.594 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -69.136 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1003.816943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.816943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.216943 (E_RNA) where: Base-Base interactions energy: -562.139 where: short stacking energy: -245.722 Base-Backbone interact. energy: 0.155 local terms energy: -294.232892 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -59.940 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -959.357793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.357793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.157793 (E_RNA) where: Base-Base interactions energy: -532.333 where: short stacking energy: -221.557 Base-Backbone interact. energy: -1.920 local terms energy: -273.905562 where: bonds (distance) C4'-P energy: -64.618 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -46.008 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: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -955.735536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.735536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.935536 (E_RNA) where: Base-Base interactions energy: -512.476 where: short stacking energy: -229.906 Base-Backbone interact. energy: 0.716 local terms energy: -298.174933 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -73.081 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -63.902 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -816.712828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.712828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.312828 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -186.886 Base-Backbone interact. energy: 3.260 local terms energy: -243.155952 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -66.712 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -29.275 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -640.383909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.383909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983909 (E_RNA) where: Base-Base interactions energy: -342.797 where: short stacking energy: -136.295 Base-Backbone interact. energy: -1.088 local terms energy: -219.098446 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: -77.400 (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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1330.695559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.695559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.495559 (E_RNA) where: Base-Base interactions energy: -814.942 where: short stacking energy: -354.093 Base-Backbone interact. energy: -2.713 local terms energy: -361.840388 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -104.967 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1258.476430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.476430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.876430 (E_RNA) where: Base-Base interactions energy: -772.719 where: short stacking energy: -305.329 Base-Backbone interact. energy: 1.982 local terms energy: -358.139414 where: bonds (distance) C4'-P energy: -75.173 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -76.896 flat angles P-C4'-P energy: -56.105 tors. eta vs tors. theta energy: -83.785 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: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1243.247655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.247655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.647655 (E_RNA) where: Base-Base interactions energy: -759.118 where: short stacking energy: -334.344 Base-Backbone interact. energy: -1.576 local terms energy: -334.953369 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -102.740 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: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1116.632085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.632085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.632085 (E_RNA) where: Base-Base interactions energy: -645.429 where: short stacking energy: -274.246 Base-Backbone interact. energy: 0.941 local terms energy: -328.144159 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -52.335 tors. eta vs tors. theta energy: -80.704 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1110.708827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.708827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.508827 (E_RNA) where: Base-Base interactions energy: -646.485 where: short stacking energy: -263.719 Base-Backbone interact. energy: -0.755 local terms energy: -321.268831 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -60.880 flat angles C4'-P-C4' energy: -73.242 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -75.183 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1024.082984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.082984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.682984 (E_RNA) where: Base-Base interactions energy: -580.242 where: short stacking energy: -268.220 Base-Backbone interact. energy: -1.112 local terms energy: -293.328435 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -65.711 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -920.870099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.870099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.270099 (E_RNA) where: Base-Base interactions energy: -504.561 where: short stacking energy: -227.567 Base-Backbone interact. energy: 1.350 local terms energy: -270.058870 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -43.377 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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -938.469108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.469108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.869108 (E_RNA) where: Base-Base interactions energy: -522.843 where: short stacking energy: -244.980 Base-Backbone interact. energy: 1.574 local terms energy: -269.600426 where: bonds (distance) C4'-P energy: -73.904 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -69.020 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: 77 Temperature: 1.300000 Total energy: -831.010411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.010411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.410411 (E_RNA) where: Base-Base interactions energy: -461.109 where: short stacking energy: -190.396 Base-Backbone interact. energy: 1.581 local terms energy: -223.882598 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -31.543 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -614.186514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.186514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.986514 (E_RNA) where: Base-Base interactions energy: -335.318 where: short stacking energy: -138.308 Base-Backbone interact. energy: -1.018 local terms energy: -198.650009 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -6.529 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1301.279478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.279478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.879478 (E_RNA) where: Base-Base interactions energy: -806.634 where: short stacking energy: -343.195 Base-Backbone interact. energy: 0.066 local terms energy: -363.311160 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -73.990 flat angles C4'-P-C4' energy: -73.931 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -96.274 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1270.450996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.450996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.650996 (E_RNA) where: Base-Base interactions energy: -772.999 where: short stacking energy: -316.257 Base-Backbone interact. energy: -3.540 local terms energy: -348.112103 where: bonds (distance) C4'-P energy: -71.817 bonds (distance) P-C4' energy: -68.180 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -92.275 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: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1243.152781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.152781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.752781 (E_RNA) where: Base-Base interactions energy: -738.211 where: short stacking energy: -334.661 Base-Backbone interact. energy: -1.100 local terms energy: -354.442285 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -76.966 flat angles C4'-P-C4' energy: -69.033 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -103.097 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1133.004031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.004031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.604031 (E_RNA) where: Base-Base interactions energy: -653.512 where: short stacking energy: -282.523 Base-Backbone interact. energy: 0.499 local terms energy: -330.590970 where: bonds (distance) C4'-P energy: -64.139 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -80.767 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: 78 Temperature: 1.100000 Total energy: -1129.883406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.883406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.283406 (E_RNA) where: Base-Base interactions energy: -692.784 where: short stacking energy: -284.878 Base-Backbone interact. energy: 0.777 local terms energy: -308.276236 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -64.544 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -68.505 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1076.855051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.855051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.655051 (E_RNA) where: Base-Base interactions energy: -610.882 where: short stacking energy: -275.375 Base-Backbone interact. energy: 0.125 local terms energy: -314.898057 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -68.112 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -80.420 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -955.430842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.430842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.830842 (E_RNA) where: Base-Base interactions energy: -530.621 where: short stacking energy: -236.886 Base-Backbone interact. energy: -0.827 local terms energy: -276.382570 where: bonds (distance) C4'-P energy: -56.852 bonds (distance) P-C4' energy: -68.467 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -56.231 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -909.228446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.228446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.628446 (E_RNA) where: Base-Base interactions energy: -493.886 where: short stacking energy: -207.092 Base-Backbone interact. energy: 1.537 local terms energy: -269.279394 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -53.760 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: 78 Temperature: 1.300000 Total energy: -836.905550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.905550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.105550 (E_RNA) where: Base-Base interactions energy: -469.298 where: short stacking energy: -190.652 Base-Backbone interact. energy: 0.961 local terms energy: -222.768231 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -27.938 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -637.757775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.757775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.557775 (E_RNA) where: Base-Base interactions energy: -334.497 where: short stacking energy: -154.036 Base-Backbone interact. energy: -1.537 local terms energy: -222.524072 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -21.388 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: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1316.980595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.980595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.180595 (E_RNA) where: Base-Base interactions energy: -822.354 where: short stacking energy: -337.547 Base-Backbone interact. energy: -2.218 local terms energy: -364.608664 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -73.460 flat angles C4'-P-C4' energy: -74.101 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -97.768 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1296.080425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.080425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.880425 (E_RNA) where: Base-Base interactions energy: -799.736 where: short stacking energy: -336.024 Base-Backbone interact. energy: -2.118 local terms energy: -343.025972 where: bonds (distance) C4'-P energy: -64.220 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -101.772 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: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1243.171141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.171141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.971141 (E_RNA) where: Base-Base interactions energy: -731.318 where: short stacking energy: -326.591 Base-Backbone interact. energy: -0.287 local terms energy: -360.365941 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -71.825 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -105.560 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1155.233366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.233366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.833366 (E_RNA) where: Base-Base interactions energy: -670.443 where: short stacking energy: -310.415 Base-Backbone interact. energy: -0.330 local terms energy: -335.060241 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -76.485 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -93.522 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: 79 Temperature: 1.100000 Total energy: -1108.457710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.457710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.257710 (E_RNA) where: Base-Base interactions energy: -672.000 where: short stacking energy: -280.271 Base-Backbone interact. energy: -1.335 local terms energy: -292.922545 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -59.885 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -68.463 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1095.654334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.654334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.054334 (E_RNA) where: Base-Base interactions energy: -623.271 where: short stacking energy: -259.892 Base-Backbone interact. energy: -2.603 local terms energy: -322.180235 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -76.082 flat angles P-C4'-P energy: -56.310 tors. eta vs tors. theta energy: -76.993 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -964.889409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.889409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.489409 (E_RNA) where: Base-Base interactions energy: -550.455 where: short stacking energy: -241.159 Base-Backbone interact. energy: 0.317 local terms energy: -265.351751 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -54.223 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -954.359440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.359440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.959440 (E_RNA) where: Base-Base interactions energy: -511.225 where: short stacking energy: -220.597 Base-Backbone interact. energy: -0.904 local terms energy: -292.829916 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -72.842 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -59.577 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -870.023612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.023612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.423612 (E_RNA) where: Base-Base interactions energy: -474.851 where: short stacking energy: -190.324 Base-Backbone interact. energy: 2.021 local terms energy: -249.593621 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -70.992 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -30.847 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -630.122942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.122942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722942 (E_RNA) where: Base-Base interactions energy: -326.825 where: short stacking energy: -128.836 Base-Backbone interact. energy: -0.725 local terms energy: -216.172488 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -8.690 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1305.458594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.458594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.058594 (E_RNA) where: Base-Base interactions energy: -815.904 where: short stacking energy: -329.793 Base-Backbone interact. energy: 1.166 local terms energy: -359.320743 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -70.606 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -97.585 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1278.396190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.396190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.196190 (E_RNA) where: Base-Base interactions energy: -764.319 where: short stacking energy: -337.340 Base-Backbone interact. energy: -0.818 local terms energy: -362.059992 where: bonds (distance) C4'-P energy: -73.512 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -99.997 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1242.239370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.239370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.639370 (E_RNA) where: Base-Base interactions energy: -743.156 where: short stacking energy: -322.333 Base-Backbone interact. energy: 1.062 local terms energy: -352.545926 where: bonds (distance) C4'-P energy: -67.995 bonds (distance) P-C4' energy: -68.974 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -98.936 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1143.592833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.592833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.192833 (E_RNA) where: Base-Base interactions energy: -654.378 where: short stacking energy: -303.525 Base-Backbone interact. energy: -0.994 local terms energy: -338.821308 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -77.155 flat angles P-C4'-P energy: -46.898 tors. eta vs tors. theta energy: -85.897 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1134.528184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.528184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.928184 (E_RNA) where: Base-Base interactions energy: -675.734 where: short stacking energy: -305.433 Base-Backbone interact. energy: -1.881 local terms energy: -309.313299 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -69.436 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -85.984 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1059.467782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.467782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.867782 (E_RNA) where: Base-Base interactions energy: -624.111 where: short stacking energy: -276.377 Base-Backbone interact. energy: -1.532 local terms energy: -304.225200 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -48.754 tors. eta vs tors. theta energy: -69.959 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: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -943.295583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.295583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.695583 (E_RNA) where: Base-Base interactions energy: -522.049 where: short stacking energy: -234.723 Base-Backbone interact. energy: -0.623 local terms energy: -273.022877 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -56.520 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -937.194805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.194805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.794805 (E_RNA) where: Base-Base interactions energy: -504.287 where: short stacking energy: -219.534 Base-Backbone interact. energy: 1.750 local terms energy: -285.258145 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -60.989 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: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -838.386860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.386860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.186860 (E_RNA) where: Base-Base interactions energy: -467.178 where: short stacking energy: -179.991 Base-Backbone interact. energy: 1.354 local terms energy: -230.362396 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -65.782 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -28.004 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -653.196962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.196962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.596962 (E_RNA) where: Base-Base interactions energy: -344.038 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.245 local terms energy: -233.314146 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -69.443 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -25.165 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: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1306.241696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.241696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.041696 (E_RNA) where: Base-Base interactions energy: -810.156 where: short stacking energy: -326.191 Base-Backbone interact. energy: -1.157 local terms energy: -361.729055 where: bonds (distance) C4'-P energy: -71.799 bonds (distance) P-C4' energy: -69.958 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -89.158 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1261.455361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.455361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.055361 (E_RNA) where: Base-Base interactions energy: -755.423 where: short stacking energy: -337.237 Base-Backbone interact. energy: -0.812 local terms energy: -355.820234 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -70.939 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -103.616 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1277.149724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.149724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.349724 (E_RNA) where: Base-Base interactions energy: -794.345 where: short stacking energy: -320.848 Base-Backbone interact. energy: -1.507 local terms energy: -335.498257 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -94.070 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1140.630019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.630019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.230019 (E_RNA) where: Base-Base interactions energy: -670.571 where: short stacking energy: -306.590 Base-Backbone interact. energy: -1.654 local terms energy: -319.004112 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -72.941 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -83.025 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1159.314628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.314628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.714628 (E_RNA) where: Base-Base interactions energy: -679.646 where: short stacking energy: -304.989 Base-Backbone interact. energy: -1.113 local terms energy: -330.955504 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -69.990 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -90.133 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1077.841861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.841861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.041861 (E_RNA) where: Base-Base interactions energy: -626.359 where: short stacking energy: -257.358 Base-Backbone interact. energy: -2.220 local terms energy: -312.463212 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -70.749 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -75.782 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -970.733257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.733257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.333257 (E_RNA) where: Base-Base interactions energy: -541.218 where: short stacking energy: -245.537 Base-Backbone interact. energy: -1.056 local terms energy: -279.058949 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -63.685 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -65.867 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -905.357363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.357363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.157363 (E_RNA) where: Base-Base interactions energy: -495.513 where: short stacking energy: -221.016 Base-Backbone interact. energy: -1.565 local terms energy: -257.079257 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -65.301 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -47.805 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -913.475323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.475323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.875323 (E_RNA) where: Base-Base interactions energy: -492.091 where: short stacking energy: -214.922 Base-Backbone interact. energy: 2.924 local terms energy: -276.707819 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -69.356 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -55.842 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -635.507623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.507623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107623 (E_RNA) where: Base-Base interactions energy: -337.537 where: short stacking energy: -139.047 Base-Backbone interact. energy: 1.366 local terms energy: -221.936308 where: bonds (distance) C4'-P energy: -59.201 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: -77.400 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1305.715679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.715679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.515679 (E_RNA) where: Base-Base interactions energy: -780.083 where: short stacking energy: -342.296 Base-Backbone interact. energy: -0.870 local terms energy: -373.562992 where: bonds (distance) C4'-P energy: -70.187 bonds (distance) P-C4' energy: -72.022 flat angles C4'-P-C4' energy: -81.229 flat angles P-C4'-P energy: -50.941 tors. eta vs tors. theta energy: -99.183 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1253.199789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.199789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.999789 (E_RNA) where: Base-Base interactions energy: -764.508 where: short stacking energy: -327.279 Base-Backbone interact. energy: -0.931 local terms energy: -354.561151 where: bonds (distance) C4'-P energy: -69.358 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -54.386 tors. eta vs tors. theta energy: -92.971 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1264.851055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.851055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.051055 (E_RNA) where: Base-Base interactions energy: -776.797 where: short stacking energy: -313.801 Base-Backbone interact. energy: -1.682 local terms energy: -340.572240 where: bonds (distance) C4'-P energy: -67.186 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -73.682 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -96.355 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1164.394102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.394102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.994102 (E_RNA) where: Base-Base interactions energy: -670.945 where: short stacking energy: -290.805 Base-Backbone interact. energy: -2.251 local terms energy: -341.797521 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -62.188 tors. eta vs tors. theta energy: -81.192 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1135.257017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.257017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.857017 (E_RNA) where: Base-Base interactions energy: -661.487 where: short stacking energy: -283.584 Base-Backbone interact. energy: -0.259 local terms energy: -324.110802 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -75.668 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -76.285 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1043.892517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.892517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.492517 (E_RNA) where: Base-Base interactions energy: -625.619 where: short stacking energy: -250.791 Base-Backbone interact. energy: 2.363 local terms energy: -280.236942 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -62.364 flat angles C4'-P-C4' energy: -71.599 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -58.231 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -994.612180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.612180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.012180 (E_RNA) where: Base-Base interactions energy: -548.162 where: short stacking energy: -241.847 Base-Backbone interact. energy: -0.738 local terms energy: -298.112841 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -59.286 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -884.416458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.416458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.416458 (E_RNA) where: Base-Base interactions energy: -490.302 where: short stacking energy: -202.235 Base-Backbone interact. energy: -0.965 local terms energy: -249.149861 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -49.778 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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -898.671495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.671495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.071495 (E_RNA) where: Base-Base interactions energy: -501.069 where: short stacking energy: -202.780 Base-Backbone interact. energy: -2.740 local terms energy: -247.261946 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -64.321 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -40.160 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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -614.645686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.645686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445686 (E_RNA) where: Base-Base interactions energy: -302.711 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.684 local terms energy: -232.050782 where: bonds (distance) C4'-P energy: -59.123 bonds (distance) P-C4' energy: -71.737 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -18.425 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: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1286.948548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.948548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.548548 (E_RNA) where: Base-Base interactions energy: -764.800 where: short stacking energy: -341.767 Base-Backbone interact. energy: -1.538 local terms energy: -371.210658 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -70.207 flat angles C4'-P-C4' energy: -79.131 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -101.076 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1260.673901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.673901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.273901 (E_RNA) where: Base-Base interactions energy: -766.115 where: short stacking energy: -322.996 Base-Backbone interact. energy: -1.501 local terms energy: -361.657705 where: bonds (distance) C4'-P energy: -71.965 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -79.355 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -95.597 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1257.312755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.312755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.112755 (E_RNA) where: Base-Base interactions energy: -761.648 where: short stacking energy: -315.578 Base-Backbone interact. energy: 0.495 local terms energy: -344.959944 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -73.208 flat angles P-C4'-P energy: -51.717 tors. eta vs tors. theta energy: -95.073 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1155.901177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.901177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.701177 (E_RNA) where: Base-Base interactions energy: -678.519 where: short stacking energy: -291.795 Base-Backbone interact. energy: -0.667 local terms energy: -325.514414 where: bonds (distance) C4'-P energy: -68.558 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -74.235 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -77.931 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: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1146.271556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.271556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.671556 (E_RNA) where: Base-Base interactions energy: -685.042 where: short stacking energy: -296.693 Base-Backbone interact. energy: -2.305 local terms energy: -311.324930 where: bonds (distance) C4'-P energy: -64.712 bonds (distance) P-C4' energy: -65.793 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -79.873 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1018.863801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.863801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.263801 (E_RNA) where: Base-Base interactions energy: -574.378 where: short stacking energy: -230.839 Base-Backbone interact. energy: -1.524 local terms energy: -304.362229 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -71.586 flat angles C4'-P-C4' energy: -71.637 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -56.358 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: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -966.891064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.891064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.091064 (E_RNA) where: Base-Base interactions energy: -544.051 where: short stacking energy: -260.162 Base-Backbone interact. energy: -0.574 local terms energy: -285.466191 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -61.388 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -931.676970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.676970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.476970 (E_RNA) where: Base-Base interactions energy: -524.171 where: short stacking energy: -216.926 Base-Backbone interact. energy: -0.495 local terms energy: -255.811570 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -47.446 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -890.903346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.903346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.303346 (E_RNA) where: Base-Base interactions energy: -485.175 where: short stacking energy: -209.519 Base-Backbone interact. energy: -2.479 local terms energy: -255.649232 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -50.954 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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -641.945921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.945921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545921 (E_RNA) where: Base-Base interactions energy: -347.860 where: short stacking energy: -156.354 Base-Backbone interact. energy: -1.460 local terms energy: -215.226751 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: -77.400 (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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1308.718819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.718819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.518819 (E_RNA) where: Base-Base interactions energy: -795.315 where: short stacking energy: -354.954 Base-Backbone interact. energy: -2.485 local terms energy: -359.718992 where: bonds (distance) C4'-P energy: -69.030 bonds (distance) P-C4' energy: -65.999 flat angles C4'-P-C4' energy: -74.856 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -107.353 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1250.496350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.496350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.696350 (E_RNA) where: Base-Base interactions energy: -760.194 where: short stacking energy: -325.062 Base-Backbone interact. energy: -0.789 local terms energy: -361.713817 where: bonds (distance) C4'-P energy: -65.142 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -80.585 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -88.228 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: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1238.504865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.504865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.704865 (E_RNA) where: Base-Base interactions energy: -742.740 where: short stacking energy: -303.683 Base-Backbone interact. energy: -0.180 local terms energy: -349.784764 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -74.147 flat angles C4'-P-C4' energy: -67.905 flat angles P-C4'-P energy: -56.522 tors. eta vs tors. theta energy: -85.156 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: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1180.796304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.796304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.596304 (E_RNA) where: Base-Base interactions energy: -700.877 where: short stacking energy: -298.431 Base-Backbone interact. energy: 3.635 local terms energy: -332.353694 where: bonds (distance) C4'-P energy: -56.557 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -73.465 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -81.642 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1129.371057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.371057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.771057 (E_RNA) where: Base-Base interactions energy: -644.073 where: short stacking energy: -276.541 Base-Backbone interact. energy: -1.716 local terms energy: -335.981263 where: bonds (distance) C4'-P energy: -68.330 bonds (distance) P-C4' energy: -74.302 flat angles C4'-P-C4' energy: -80.449 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -74.683 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1028.202103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.202103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.802103 (E_RNA) where: Base-Base interactions energy: -562.971 where: short stacking energy: -254.086 Base-Backbone interact. energy: 0.454 local terms energy: -325.285606 where: bonds (distance) C4'-P energy: -68.996 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -78.982 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -74.218 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -981.776698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.776698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.576698 (E_RNA) where: Base-Base interactions energy: -547.343 where: short stacking energy: -259.174 Base-Backbone interact. energy: -0.819 local terms energy: -291.414796 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -67.718 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -61.751 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -903.310364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.310364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.510364 (E_RNA) where: Base-Base interactions energy: -494.686 where: short stacking energy: -206.967 Base-Backbone interact. energy: -1.583 local terms energy: -261.241173 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -56.715 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -848.966370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.966370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.166370 (E_RNA) where: Base-Base interactions energy: -457.831 where: short stacking energy: -185.336 Base-Backbone interact. energy: -0.120 local terms energy: -245.215248 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -39.849 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -637.274705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.274705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.474705 (E_RNA) where: Base-Base interactions energy: -378.138 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.032 local terms energy: -185.303897 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: -73.800 (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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1296.847514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.847514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.647514 (E_RNA) where: Base-Base interactions energy: -762.615 where: short stacking energy: -343.053 Base-Backbone interact. energy: -2.625 local terms energy: -380.406970 where: bonds (distance) C4'-P energy: -74.583 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -81.249 flat angles P-C4'-P energy: -55.895 tors. eta vs tors. theta energy: -104.211 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: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1257.695647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.695647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.895647 (E_RNA) where: Base-Base interactions energy: -790.895 where: short stacking energy: -309.770 Base-Backbone interact. energy: -1.045 local terms energy: -337.955582 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -79.749 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -82.343 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1261.100227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.100227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.500227 (E_RNA) where: Base-Base interactions energy: -769.020 where: short stacking energy: -327.279 Base-Backbone interact. energy: -0.545 local terms energy: -343.935312 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -66.018 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -91.776 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1173.580793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.580793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.780793 (E_RNA) where: Base-Base interactions energy: -708.859 where: short stacking energy: -297.043 Base-Backbone interact. energy: -0.212 local terms energy: -318.709755 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -89.453 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1129.622964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.622964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.222964 (E_RNA) where: Base-Base interactions energy: -671.117 where: short stacking energy: -275.752 Base-Backbone interact. energy: -0.860 local terms energy: -308.246325 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -69.332 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -77.047 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1031.874513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.874513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.874513 (E_RNA) where: Base-Base interactions energy: -597.951 where: short stacking energy: -263.028 Base-Backbone interact. energy: -1.497 local terms energy: -297.426290 where: bonds (distance) C4'-P energy: -63.589 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -71.233 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -62.743 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -991.557516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.557516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.157516 (E_RNA) where: Base-Base interactions energy: -550.483 where: short stacking energy: -257.964 Base-Backbone interact. energy: -2.092 local terms energy: -289.582659 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -69.123 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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -988.476209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.476209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.076209 (E_RNA) where: Base-Base interactions energy: -555.700 where: short stacking energy: -252.663 Base-Backbone interact. energy: 4.691 local terms energy: -288.067659 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -70.098 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -59.185 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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -866.849490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.849490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.249490 (E_RNA) where: Base-Base interactions energy: -460.129 where: short stacking energy: -188.479 Base-Backbone interact. energy: -0.274 local terms energy: -258.846550 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -46.855 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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -668.581832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.581832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181832 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.679 local terms energy: -214.120820 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1277.304154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.304154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.104154 (E_RNA) where: Base-Base interactions energy: -804.577 where: short stacking energy: -326.890 Base-Backbone interact. energy: -0.954 local terms energy: -338.572809 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -80.217 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -83.317 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: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1248.387928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.387928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.187928 (E_RNA) where: Base-Base interactions energy: -716.465 where: short stacking energy: -330.498 Base-Backbone interact. energy: -0.737 local terms energy: -379.986341 where: bonds (distance) C4'-P energy: -72.822 bonds (distance) P-C4' energy: -72.768 flat angles C4'-P-C4' energy: -76.587 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -100.450 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: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1272.765774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.765774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.365774 (E_RNA) where: Base-Base interactions energy: -778.533 where: short stacking energy: -322.229 Base-Backbone interact. energy: 1.161 local terms energy: -345.993531 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -72.567 flat angles P-C4'-P energy: -54.542 tors. eta vs tors. theta energy: -94.814 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: 86 Temperature: 1.050000 Total energy: -1186.613794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.613794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.013794 (E_RNA) where: Base-Base interactions energy: -694.034 where: short stacking energy: -313.906 Base-Backbone interact. energy: -1.311 local terms energy: -343.668610 where: bonds (distance) C4'-P energy: -70.934 bonds (distance) P-C4' energy: -70.303 flat angles C4'-P-C4' energy: -81.231 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -87.497 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1141.061379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.061379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.261379 (E_RNA) where: Base-Base interactions energy: -678.748 where: short stacking energy: -293.019 Base-Backbone interact. energy: -0.644 local terms energy: -315.869757 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -69.180 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -79.142 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -992.257427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.257427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.857427 (E_RNA) where: Base-Base interactions energy: -583.676 where: short stacking energy: -263.216 Base-Backbone interact. energy: -0.032 local terms energy: -277.149648 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -62.284 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -967.683713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.683713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.483713 (E_RNA) where: Base-Base interactions energy: -550.420 where: short stacking energy: -257.769 Base-Backbone interact. energy: -2.045 local terms energy: -273.018959 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -67.038 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -70.034 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -941.897120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.897120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.097120 (E_RNA) where: Base-Base interactions energy: -538.805 where: short stacking energy: -232.352 Base-Backbone interact. energy: 1.323 local terms energy: -258.614844 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -46.261 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -885.253886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.253886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.053886 (E_RNA) where: Base-Base interactions energy: -482.162 where: short stacking energy: -205.856 Base-Backbone interact. energy: 5.474 local terms energy: -257.365526 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -43.901 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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -612.615210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.615210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.415210 (E_RNA) where: Base-Base interactions energy: -350.728 where: short stacking energy: -154.124 Base-Backbone interact. energy: 0.160 local terms energy: -182.847573 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -19.394 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: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1266.900754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.900754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.300754 (E_RNA) where: Base-Base interactions energy: -787.268 where: short stacking energy: -322.614 Base-Backbone interact. energy: -2.448 local terms energy: -347.584605 where: bonds (distance) C4'-P energy: -66.344 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -87.256 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1273.777398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.777398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.577398 (E_RNA) where: Base-Base interactions energy: -778.673 where: short stacking energy: -306.935 Base-Backbone interact. energy: -0.759 local terms energy: -343.145940 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -66.897 flat angles C4'-P-C4' energy: -71.556 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -94.155 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1241.328507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.328507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.128507 (E_RNA) where: Base-Base interactions energy: -731.771 where: short stacking energy: -330.611 Base-Backbone interact. energy: -0.756 local terms energy: -357.601731 where: bonds (distance) C4'-P energy: -64.628 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -92.401 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1150.750177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.750177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.550177 (E_RNA) where: Base-Base interactions energy: -671.147 where: short stacking energy: -277.615 Base-Backbone interact. energy: -2.655 local terms energy: -325.748819 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -71.582 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -84.572 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: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1146.105754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.105754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.705754 (E_RNA) where: Base-Base interactions energy: -679.332 where: short stacking energy: -295.158 Base-Backbone interact. energy: -0.558 local terms energy: -316.816601 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -68.011 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -78.976 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1013.230752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.230752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.830752 (E_RNA) where: Base-Base interactions energy: -548.004 where: short stacking energy: -257.513 Base-Backbone interact. energy: -0.699 local terms energy: -315.127874 where: bonds (distance) C4'-P energy: -70.975 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -65.894 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -960.830410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.830410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.430410 (E_RNA) where: Base-Base interactions energy: -543.582 where: short stacking energy: -214.038 Base-Backbone interact. energy: -2.568 local terms energy: -292.280240 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -52.117 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -933.573140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.573140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.773140 (E_RNA) where: Base-Base interactions energy: -511.955 where: short stacking energy: -233.159 Base-Backbone interact. energy: -1.800 local terms energy: -274.017822 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -68.572 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -50.106 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: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -872.807380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.807380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.607380 (E_RNA) where: Base-Base interactions energy: -470.209 where: short stacking energy: -216.322 Base-Backbone interact. energy: 0.107 local terms energy: -260.505936 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -59.848 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -610.104917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.104917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.704917 (E_RNA) where: Base-Base interactions energy: -304.272 where: short stacking energy: -140.615 Base-Backbone interact. energy: 0.620 local terms energy: -229.053673 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1273.728674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.728674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.128674 (E_RNA) where: Base-Base interactions energy: -798.361 where: short stacking energy: -331.377 Base-Backbone interact. energy: 1.927 local terms energy: -347.694187 where: bonds (distance) C4'-P energy: -67.860 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -87.531 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: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1296.445597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.445597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.245597 (E_RNA) where: Base-Base interactions energy: -796.458 where: short stacking energy: -335.261 Base-Backbone interact. energy: -0.620 local terms energy: -348.167798 where: bonds (distance) C4'-P energy: -64.092 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -57.483 tors. eta vs tors. theta energy: -95.444 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: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1216.417618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.417618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.217618 (E_RNA) where: Base-Base interactions energy: -731.654 where: short stacking energy: -310.760 Base-Backbone interact. energy: -0.652 local terms energy: -332.911708 where: bonds (distance) C4'-P energy: -56.364 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -88.928 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1138.676104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.676104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.276104 (E_RNA) where: Base-Base interactions energy: -679.991 where: short stacking energy: -289.043 Base-Backbone interact. energy: -0.304 local terms energy: -308.981614 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -71.189 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -83.423 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1128.937993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.937993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.537993 (E_RNA) where: Base-Base interactions energy: -665.916 where: short stacking energy: -293.584 Base-Backbone interact. energy: 0.073 local terms energy: -313.694887 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -73.413 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -75.944 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: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1006.795454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.795454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.395454 (E_RNA) where: Base-Base interactions energy: -554.314 where: short stacking energy: -265.010 Base-Backbone interact. energy: -0.163 local terms energy: -302.918456 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -75.373 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1005.522244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.522244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.922244 (E_RNA) where: Base-Base interactions energy: -567.393 where: short stacking energy: -242.520 Base-Backbone interact. energy: -3.036 local terms energy: -287.494110 where: bonds (distance) C4'-P energy: -61.498 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -70.197 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -911.621108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.621108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.821108 (E_RNA) where: Base-Base interactions energy: -515.203 where: short stacking energy: -226.531 Base-Backbone interact. energy: -0.365 local terms energy: -268.253449 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -58.788 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -882.242015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.242015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.242015 (E_RNA) where: Base-Base interactions energy: -483.831 where: short stacking energy: -219.212 Base-Backbone interact. energy: 0.012 local terms energy: -254.423363 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -55.040 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -623.265588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.265588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865588 (E_RNA) where: Base-Base interactions energy: -314.697 where: short stacking energy: -136.293 Base-Backbone interact. energy: -1.869 local terms energy: -229.299225 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1282.824909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.824909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.424909 (E_RNA) where: Base-Base interactions energy: -813.439 where: short stacking energy: -334.047 Base-Backbone interact. energy: -2.547 local terms energy: -344.438544 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -75.369 flat angles P-C4'-P energy: -54.658 tors. eta vs tors. theta energy: -87.796 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1317.267113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.267113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.867113 (E_RNA) where: Base-Base interactions energy: -804.177 where: short stacking energy: -335.967 Base-Backbone interact. energy: -1.446 local terms energy: -362.244119 where: bonds (distance) C4'-P energy: -74.071 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -98.102 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1245.104823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.104823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.304823 (E_RNA) where: Base-Base interactions energy: -762.790 where: short stacking energy: -342.505 Base-Backbone interact. energy: -2.498 local terms energy: -334.017121 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -92.995 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1165.162624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.162624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.762624 (E_RNA) where: Base-Base interactions energy: -681.343 where: short stacking energy: -308.404 Base-Backbone interact. energy: -1.571 local terms energy: -332.848235 where: bonds (distance) C4'-P energy: -63.465 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -77.305 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -92.721 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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1154.712511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.712511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.112511 (E_RNA) where: Base-Base interactions energy: -700.628 where: short stacking energy: -305.486 Base-Backbone interact. energy: -1.026 local terms energy: -305.458903 where: bonds (distance) C4'-P energy: -72.585 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -80.557 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -970.418975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.418975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.018975 (E_RNA) where: Base-Base interactions energy: -530.564 where: short stacking energy: -241.622 Base-Backbone interact. energy: 1.712 local terms energy: -292.166528 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -74.001 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -60.548 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1020.738361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.738361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.338361 (E_RNA) where: Base-Base interactions energy: -584.583 where: short stacking energy: -232.321 Base-Backbone interact. energy: 2.110 local terms energy: -288.864788 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -53.219 tors. eta vs tors. theta energy: -59.361 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: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -941.686629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.686629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.686629 (E_RNA) where: Base-Base interactions energy: -528.268 where: short stacking energy: -223.466 Base-Backbone interact. energy: 0.470 local terms energy: -269.888272 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -72.147 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -55.915 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: 89 Temperature: 1.300000 Total energy: -863.642453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.642453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.242453 (E_RNA) where: Base-Base interactions energy: -466.368 where: short stacking energy: -201.836 Base-Backbone interact. energy: -0.889 local terms energy: -246.985340 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -44.180 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -594.251812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.251812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.851812 (E_RNA) where: Base-Base interactions energy: -296.214 where: short stacking energy: -144.442 Base-Backbone interact. energy: -1.289 local terms energy: -219.348579 where: bonds (distance) C4'-P energy: -70.331 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1297.655187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.655187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.455187 (E_RNA) where: Base-Base interactions energy: -810.036 where: short stacking energy: -315.323 Base-Backbone interact. energy: -0.679 local terms energy: -362.740056 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -69.640 flat angles C4'-P-C4' energy: -79.298 flat angles P-C4'-P energy: -54.564 tors. eta vs tors. theta energy: -89.397 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1296.453854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.453854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.253854 (E_RNA) where: Base-Base interactions energy: -799.051 where: short stacking energy: -327.863 Base-Backbone interact. energy: 5.681 local terms energy: -351.883708 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -52.344 tors. eta vs tors. theta energy: -97.176 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1255.576387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.576387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.976387 (E_RNA) where: Base-Base interactions energy: -756.521 where: short stacking energy: -318.782 Base-Backbone interact. energy: -1.788 local terms energy: -349.667242 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -77.423 flat angles P-C4'-P energy: -51.040 tors. eta vs tors. theta energy: -95.235 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1239.418133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.418133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.218133 (E_RNA) where: Base-Base interactions energy: -742.254 where: short stacking energy: -338.051 Base-Backbone interact. energy: -0.318 local terms energy: -345.646011 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -100.618 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: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1171.932436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.932436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.732436 (E_RNA) where: Base-Base interactions energy: -698.013 where: short stacking energy: -311.289 Base-Backbone interact. energy: -0.993 local terms energy: -321.725957 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -68.663 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -84.238 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1014.798920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.798920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.398920 (E_RNA) where: Base-Base interactions energy: -576.262 where: short stacking energy: -267.018 Base-Backbone interact. energy: -0.566 local terms energy: -288.570847 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -69.682 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1038.845805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.845805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.245805 (E_RNA) where: Base-Base interactions energy: -604.262 where: short stacking energy: -243.723 Base-Backbone interact. energy: -2.295 local terms energy: -284.688654 where: bonds (distance) C4'-P energy: -66.065 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -61.510 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -936.692062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.692062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.692062 (E_RNA) where: Base-Base interactions energy: -537.037 where: short stacking energy: -221.446 Base-Backbone interact. energy: 0.476 local terms energy: -256.131079 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -67.181 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -50.009 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: 90 Temperature: 1.300000 Total energy: -892.730595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.730595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.130595 (E_RNA) where: Base-Base interactions energy: -475.325 where: short stacking energy: -212.950 Base-Backbone interact. energy: -1.162 local terms energy: -268.643668 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -38.737 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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -606.056961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.856961 (E_RNA) where: Base-Base interactions energy: -308.747 where: short stacking energy: -135.008 Base-Backbone interact. energy: -0.264 local terms energy: -217.846181 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -13.606 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: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1289.210858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.210858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.610858 (E_RNA) where: Base-Base interactions energy: -795.163 where: short stacking energy: -338.329 Base-Backbone interact. energy: -1.643 local terms energy: -362.805424 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -81.773 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -88.751 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1309.656838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.656838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.256838 (E_RNA) where: Base-Base interactions energy: -788.944 where: short stacking energy: -332.004 Base-Backbone interact. energy: -0.870 local terms energy: -370.443191 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -71.854 flat angles C4'-P-C4' energy: -74.605 flat angles P-C4'-P energy: -50.308 tors. eta vs tors. theta energy: -106.549 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1224.140116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.140116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.540116 (E_RNA) where: Base-Base interactions energy: -721.770 where: short stacking energy: -323.148 Base-Backbone interact. energy: -1.043 local terms energy: -353.727100 where: bonds (distance) C4'-P energy: -66.411 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -94.422 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1204.485856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.485856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.285856 (E_RNA) where: Base-Base interactions energy: -703.153 where: short stacking energy: -314.967 Base-Backbone interact. energy: 0.011 local terms energy: -350.143853 where: bonds (distance) C4'-P energy: -69.998 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -65.115 tors. eta vs tors. theta energy: -83.889 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1207.012856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.012856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.612856 (E_RNA) where: Base-Base interactions energy: -722.815 where: short stacking energy: -321.398 Base-Backbone interact. energy: -0.468 local terms energy: -334.330013 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -93.350 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: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1011.863916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.863916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.263916 (E_RNA) where: Base-Base interactions energy: -556.605 where: short stacking energy: -259.310 Base-Backbone interact. energy: 2.912 local terms energy: -310.570974 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -71.743 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -72.328 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1011.787651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.787651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.987651 (E_RNA) where: Base-Base interactions energy: -571.725 where: short stacking energy: -239.775 Base-Backbone interact. energy: -1.576 local terms energy: -292.686740 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -71.150 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -59.940 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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -934.785966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.785966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.185966 (E_RNA) where: Base-Base interactions energy: -511.663 where: short stacking energy: -222.868 Base-Backbone interact. energy: -0.800 local terms energy: -283.722765 where: bonds (distance) C4'-P energy: -59.073 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -54.361 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -874.963658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.963658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.563658 (E_RNA) where: Base-Base interactions energy: -480.689 where: short stacking energy: -191.847 Base-Backbone interact. energy: 0.812 local terms energy: -245.686512 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -36.907 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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -603.299938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.299938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.099938 (E_RNA) where: Base-Base interactions energy: -302.636 where: short stacking energy: -147.450 Base-Backbone interact. energy: 0.752 local terms energy: -222.215378 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -27.360 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1314.445338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.445338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.045338 (E_RNA) where: Base-Base interactions energy: -813.805 where: short stacking energy: -353.542 Base-Backbone interact. energy: -0.530 local terms energy: -350.710769 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -70.769 flat angles C4'-P-C4' energy: -74.014 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -98.857 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1260.262998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.262998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.462998 (E_RNA) where: Base-Base interactions energy: -803.116 where: short stacking energy: -326.794 Base-Backbone interact. energy: 0.516 local terms energy: -329.862518 where: bonds (distance) C4'-P energy: -66.934 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -80.470 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -89.692 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1234.411967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.411967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.211967 (E_RNA) where: Base-Base interactions energy: -738.768 where: short stacking energy: -337.255 Base-Backbone interact. energy: -1.256 local terms energy: -343.188299 where: bonds (distance) C4'-P energy: -70.709 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -70.807 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -104.674 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1198.307683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.307683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.107683 (E_RNA) where: Base-Base interactions energy: -717.577 where: short stacking energy: -307.294 Base-Backbone interact. energy: -0.787 local terms energy: -328.742881 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -54.714 tors. eta vs tors. theta energy: -89.791 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1147.137032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.137032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.737032 (E_RNA) where: Base-Base interactions energy: -659.126 where: short stacking energy: -287.569 Base-Backbone interact. energy: -1.406 local terms energy: -337.204514 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -72.415 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -88.506 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: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1024.988707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.988707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.188707 (E_RNA) where: Base-Base interactions energy: -590.964 where: short stacking energy: -271.456 Base-Backbone interact. energy: 1.184 local terms energy: -289.408980 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -68.509 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -982.953867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.953867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.753867 (E_RNA) where: Base-Base interactions energy: -561.273 where: short stacking energy: -247.206 Base-Backbone interact. energy: 6.630 local terms energy: -277.111139 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -65.536 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -48.458 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -901.284408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.284408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.284408 (E_RNA) where: Base-Base interactions energy: -524.800 where: short stacking energy: -212.752 Base-Backbone interact. energy: -1.164 local terms energy: -240.320468 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -33.946 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -861.873353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.873353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.273353 (E_RNA) where: Base-Base interactions energy: -467.077 where: short stacking energy: -202.341 Base-Backbone interact. energy: -1.630 local terms energy: -245.565790 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -43.226 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -600.994705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.794705 (E_RNA) where: Base-Base interactions energy: -321.538 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.591 local terms energy: -199.665739 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -26.319 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1323.520389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.520389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.320389 (E_RNA) where: Base-Base interactions energy: -805.532 where: short stacking energy: -340.170 Base-Backbone interact. energy: -2.122 local terms energy: -364.666077 where: bonds (distance) C4'-P energy: -77.758 bonds (distance) P-C4' energy: -75.679 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -92.121 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: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1289.837773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.837773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.237773 (E_RNA) where: Base-Base interactions energy: -799.241 where: short stacking energy: -323.804 Base-Backbone interact. energy: -0.543 local terms energy: -360.453783 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -82.972 flat angles P-C4'-P energy: -54.347 tors. eta vs tors. theta energy: -87.263 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: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1217.433898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.433898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.033898 (E_RNA) where: Base-Base interactions energy: -716.014 where: short stacking energy: -329.834 Base-Backbone interact. energy: -0.715 local terms energy: -351.305360 where: bonds (distance) C4'-P energy: -68.151 bonds (distance) P-C4' energy: -69.892 flat angles C4'-P-C4' energy: -74.523 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -97.930 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: 93 Temperature: 1.050000 Total energy: -1167.531371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.531371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.131371 (E_RNA) where: Base-Base interactions energy: -684.063 where: short stacking energy: -306.538 Base-Backbone interact. energy: -0.724 local terms energy: -333.345113 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -87.757 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: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1176.006345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.006345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.606345 (E_RNA) where: Base-Base interactions energy: -689.279 where: short stacking energy: -291.465 Base-Backbone interact. energy: 1.378 local terms energy: -338.705708 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -75.070 flat angles C4'-P-C4' energy: -69.850 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -87.015 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: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -998.226561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.226561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.226561 (E_RNA) where: Base-Base interactions energy: -552.660 where: short stacking energy: -246.837 Base-Backbone interact. energy: 1.215 local terms energy: -302.781876 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -74.036 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -66.951 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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -991.644625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.644625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.844625 (E_RNA) where: Base-Base interactions energy: -544.238 where: short stacking energy: -256.162 Base-Backbone interact. energy: 0.116 local terms energy: -301.723015 where: bonds (distance) C4'-P energy: -62.210 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -66.563 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -74.703 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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -934.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.153947 (E_RNA) where: Base-Base interactions energy: -534.422 where: short stacking energy: -220.612 Base-Backbone interact. energy: -0.946 local terms energy: -249.786243 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -58.104 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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -878.408441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.408441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.008441 (E_RNA) where: Base-Base interactions energy: -468.799 where: short stacking energy: -192.249 Base-Backbone interact. energy: 1.124 local terms energy: -261.333663 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -67.543 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -36.632 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: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -594.282490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.082490 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -156.252 Base-Backbone interact. energy: 0.906 local terms energy: -209.967460 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -29.154 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: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1323.584090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.584090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.984090 (E_RNA) where: Base-Base interactions energy: -795.256 where: short stacking energy: -344.682 Base-Backbone interact. energy: -1.152 local terms energy: -379.576006 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -75.585 flat angles C4'-P-C4' energy: -73.862 flat angles P-C4'-P energy: -58.751 tors. eta vs tors. theta energy: -102.509 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: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1256.279113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.279113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.479113 (E_RNA) where: Base-Base interactions energy: -788.247 where: short stacking energy: -326.026 Base-Backbone interact. energy: -0.884 local terms energy: -339.347513 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -74.465 flat angles C4'-P-C4' energy: -68.225 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -90.438 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: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1217.853800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.853800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.453800 (E_RNA) where: Base-Base interactions energy: -702.620 where: short stacking energy: -316.943 Base-Backbone interact. energy: -0.939 local terms energy: -364.894356 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -100.705 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: 94 Temperature: 1.050000 Total energy: -1191.040044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.040044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.640044 (E_RNA) where: Base-Base interactions energy: -687.791 where: short stacking energy: -297.905 Base-Backbone interact. energy: -0.099 local terms energy: -353.750105 where: bonds (distance) C4'-P energy: -72.851 bonds (distance) P-C4' energy: -68.145 flat angles C4'-P-C4' energy: -73.088 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -91.483 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1187.307084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.307084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.907084 (E_RNA) where: Base-Base interactions energy: -705.465 where: short stacking energy: -309.254 Base-Backbone interact. energy: -0.443 local terms energy: -331.999020 where: bonds (distance) C4'-P energy: -67.782 bonds (distance) P-C4' energy: -71.771 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -83.644 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -965.516524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.516524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.916524 (E_RNA) where: Base-Base interactions energy: -536.440 where: short stacking energy: -236.768 Base-Backbone interact. energy: -0.896 local terms energy: -280.581066 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -60.160 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -999.912886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.912886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.112886 (E_RNA) where: Base-Base interactions energy: -577.055 where: short stacking energy: -235.118 Base-Backbone interact. energy: -0.979 local terms energy: -276.079495 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -62.223 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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -947.690061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.690061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.290061 (E_RNA) where: Base-Base interactions energy: -528.404 where: short stacking energy: -226.322 Base-Backbone interact. energy: 1.001 local terms energy: -279.886643 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -65.867 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -894.356884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.356884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.556884 (E_RNA) where: Base-Base interactions energy: -482.404 where: short stacking energy: -216.769 Base-Backbone interact. energy: 5.411 local terms energy: -271.564174 where: bonds (distance) C4'-P energy: -65.680 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -45.612 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -590.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.711767 (E_RNA) where: Base-Base interactions energy: -300.960 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.394 local terms energy: -211.357666 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: -77.400 (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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1337.993146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.993146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.593146 (E_RNA) where: Base-Base interactions energy: -811.661 where: short stacking energy: -333.291 Base-Backbone interact. energy: -0.316 local terms energy: -376.616535 where: bonds (distance) C4'-P energy: -71.921 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -79.712 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -105.423 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1262.293751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.293751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.893751 (E_RNA) where: Base-Base interactions energy: -745.925 where: short stacking energy: -329.987 Base-Backbone interact. energy: -1.202 local terms energy: -365.767489 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -73.728 flat angles C4'-P-C4' energy: -81.814 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -100.829 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1216.733125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.733125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.133125 (E_RNA) where: Base-Base interactions energy: -742.741 where: short stacking energy: -313.457 Base-Backbone interact. energy: -2.283 local terms energy: -342.109140 where: bonds (distance) C4'-P energy: -66.628 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -84.439 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1205.691704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.691704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.491704 (E_RNA) where: Base-Base interactions energy: -724.322 where: short stacking energy: -331.983 Base-Backbone interact. energy: -1.160 local terms energy: -329.009834 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -69.573 flat angles C4'-P-C4' energy: -62.917 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -96.421 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: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1167.457187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.457187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.257187 (E_RNA) where: Base-Base interactions energy: -689.902 where: short stacking energy: -321.304 Base-Backbone interact. energy: -1.456 local terms energy: -324.899369 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -68.678 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -96.959 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1018.130285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.130285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.930285 (E_RNA) where: Base-Base interactions energy: -573.501 where: short stacking energy: -245.609 Base-Backbone interact. energy: -0.808 local terms energy: -292.621715 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -68.164 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -966.034532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.034532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.234532 (E_RNA) where: Base-Base interactions energy: -542.159 where: short stacking energy: -246.824 Base-Backbone interact. energy: 1.098 local terms energy: -279.173567 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -63.874 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -63.361 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: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -914.367793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.367793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.767793 (E_RNA) where: Base-Base interactions energy: -489.604 where: short stacking energy: -212.427 Base-Backbone interact. energy: 1.982 local terms energy: -279.145837 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -51.553 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -895.657824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.657824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.857824 (E_RNA) where: Base-Base interactions energy: -503.488 where: short stacking energy: -207.713 Base-Backbone interact. energy: -1.292 local terms energy: -263.078020 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -54.043 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -605.193676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.193676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993676 (E_RNA) where: Base-Base interactions energy: -308.216 where: short stacking energy: -145.457 Base-Backbone interact. energy: 1.048 local terms energy: -218.825500 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -71.350 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -14.101 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: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1325.272351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.272351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.872351 (E_RNA) where: Base-Base interactions energy: -807.415 where: short stacking energy: -348.327 Base-Backbone interact. energy: -0.804 local terms energy: -367.653098 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -78.860 flat angles C4'-P-C4' energy: -75.286 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -97.754 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1265.318619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.318619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.118619 (E_RNA) where: Base-Base interactions energy: -749.121 where: short stacking energy: -339.556 Base-Backbone interact. energy: -0.930 local terms energy: -364.067271 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -81.099 flat angles P-C4'-P energy: -56.049 tors. eta vs tors. theta energy: -105.782 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1231.530533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.530533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.330533 (E_RNA) where: Base-Base interactions energy: -733.689 where: short stacking energy: -323.548 Base-Backbone interact. energy: -0.879 local terms energy: -345.762234 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -68.275 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -93.280 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1171.183630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.183630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.383630 (E_RNA) where: Base-Base interactions energy: -718.769 where: short stacking energy: -285.433 Base-Backbone interact. energy: 2.489 local terms energy: -327.103210 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -79.819 flat angles C4'-P-C4' energy: -67.795 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -76.383 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: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1150.290621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.290621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.890621 (E_RNA) where: Base-Base interactions energy: -657.717 where: short stacking energy: -286.980 Base-Backbone interact. energy: -0.921 local terms energy: -342.252597 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -81.135 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: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1039.806717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.806717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.406717 (E_RNA) where: Base-Base interactions energy: -578.980 where: short stacking energy: -262.121 Base-Backbone interact. energy: 1.889 local terms energy: -313.315818 where: bonds (distance) C4'-P energy: -60.897 bonds (distance) P-C4' energy: -66.994 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -74.860 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -963.079130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.079130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.679130 (E_RNA) where: Base-Base interactions energy: -540.142 where: short stacking energy: -238.005 Base-Backbone interact. energy: -1.244 local terms energy: -272.292499 where: bonds (distance) C4'-P energy: -61.026 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -53.988 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: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -912.825485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.825485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.625485 (E_RNA) where: Base-Base interactions energy: -512.290 where: short stacking energy: -226.655 Base-Backbone interact. energy: -1.988 local terms energy: -256.347183 where: bonds (distance) C4'-P energy: -64.725 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -58.679 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -893.289507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.289507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.889507 (E_RNA) where: Base-Base interactions energy: -509.054 where: short stacking energy: -198.501 Base-Backbone interact. energy: -0.708 local terms energy: -252.127688 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -64.808 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -46.800 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -600.291881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.291881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.491881 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -145.451 Base-Backbone interact. energy: -1.715 local terms energy: -179.187150 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -7.443 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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1339.033633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.033633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.633633 (E_RNA) where: Base-Base interactions energy: -809.715 where: short stacking energy: -356.013 Base-Backbone interact. energy: -0.888 local terms energy: -379.029993 where: bonds (distance) C4'-P energy: -74.207 bonds (distance) P-C4' energy: -66.544 flat angles C4'-P-C4' energy: -78.252 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -106.944 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1265.655274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.655274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.455274 (E_RNA) where: Base-Base interactions energy: -758.144 where: short stacking energy: -341.376 Base-Backbone interact. energy: 0.491 local terms energy: -356.801827 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -75.007 flat angles C4'-P-C4' energy: -74.717 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -103.890 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1222.237157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.237157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.237157 (E_RNA) where: Base-Base interactions energy: -721.064 where: short stacking energy: -319.552 Base-Backbone interact. energy: -1.173 local terms energy: -355.999370 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -103.353 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: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1164.406664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.406664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.006664 (E_RNA) where: Base-Base interactions energy: -724.138 where: short stacking energy: -276.509 Base-Backbone interact. energy: -1.180 local terms energy: -307.688858 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -64.849 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -69.576 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: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1144.160660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.160660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.560660 (E_RNA) where: Base-Base interactions energy: -679.575 where: short stacking energy: -294.803 Base-Backbone interact. energy: 2.477 local terms energy: -319.463096 where: bonds (distance) C4'-P energy: -62.454 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -71.916 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -76.190 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1038.806351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.806351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.406351 (E_RNA) where: Base-Base interactions energy: -604.717 where: short stacking energy: -270.867 Base-Backbone interact. energy: 0.001 local terms energy: -284.689933 where: bonds (distance) C4'-P energy: -64.203 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -71.118 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -949.093381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.093381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.493381 (E_RNA) where: Base-Base interactions energy: -521.050 where: short stacking energy: -243.118 Base-Backbone interact. energy: 1.926 local terms energy: -282.370049 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -62.449 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -964.944602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.944602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.144602 (E_RNA) where: Base-Base interactions energy: -559.317 where: short stacking energy: -249.910 Base-Backbone interact. energy: -0.669 local terms energy: -268.158638 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -49.901 tors. eta vs tors. theta energy: -59.820 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -888.351963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.351963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.151963 (E_RNA) where: Base-Base interactions energy: -487.051 where: short stacking energy: -220.724 Base-Backbone interact. energy: 4.986 local terms energy: -264.086883 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -50.092 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: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -633.969307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.969307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.769307 (E_RNA) where: Base-Base interactions energy: -320.765 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.838 local terms energy: -224.166239 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -23.084 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: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1358.144083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.144083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.944083 (E_RNA) where: Base-Base interactions energy: -814.916 where: short stacking energy: -338.979 Base-Backbone interact. energy: -0.519 local terms energy: -391.509454 where: bonds (distance) C4'-P energy: -76.546 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -105.973 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1270.491363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.491363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.291363 (E_RNA) where: Base-Base interactions energy: -744.584 where: short stacking energy: -321.251 Base-Backbone interact. energy: -2.124 local terms energy: -372.583272 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -71.475 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -56.309 tors. eta vs tors. theta energy: -109.318 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: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1229.227041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.227041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.027041 (E_RNA) where: Base-Base interactions energy: -736.092 where: short stacking energy: -314.338 Base-Backbone interact. energy: 0.039 local terms energy: -341.974283 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -74.446 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -83.116 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1195.588898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.588898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.988898 (E_RNA) where: Base-Base interactions energy: -724.918 where: short stacking energy: -303.016 Base-Backbone interact. energy: 0.452 local terms energy: -341.522103 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -67.802 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -51.797 tors. eta vs tors. theta energy: -81.643 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1153.766729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.766729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.366729 (E_RNA) where: Base-Base interactions energy: -679.232 where: short stacking energy: -312.109 Base-Backbone interact. energy: -1.037 local terms energy: -324.097864 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -86.834 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: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1051.712177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.712177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.312177 (E_RNA) where: Base-Base interactions energy: -610.725 where: short stacking energy: -291.244 Base-Backbone interact. energy: -0.950 local terms energy: -290.636974 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -75.226 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -74.711 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -981.653669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.653669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.453669 (E_RNA) where: Base-Base interactions energy: -607.650 where: short stacking energy: -248.313 Base-Backbone interact. energy: -0.272 local terms energy: -240.531866 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -53.082 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -920.327660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.327660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.727660 (E_RNA) where: Base-Base interactions energy: -506.637 where: short stacking energy: -231.067 Base-Backbone interact. energy: -1.258 local terms energy: -264.832233 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -67.680 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -56.848 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: 98 Temperature: 1.300000 Total energy: -867.267245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.267245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.067245 (E_RNA) where: Base-Base interactions energy: -477.432 where: short stacking energy: -199.186 Base-Backbone interact. energy: -0.935 local terms energy: -237.700161 where: bonds (distance) C4'-P energy: -74.579 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -41.560 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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -605.065264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865264 (E_RNA) where: Base-Base interactions energy: -291.282 where: short stacking energy: -153.288 Base-Backbone interact. energy: 0.136 local terms energy: -234.718925 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -26.997 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1334.455294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.455294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.255294 (E_RNA) where: Base-Base interactions energy: -808.495 where: short stacking energy: -331.466 Base-Backbone interact. energy: -1.218 local terms energy: -373.542373 where: bonds (distance) C4'-P energy: -67.764 bonds (distance) P-C4' energy: -65.940 flat angles C4'-P-C4' energy: -81.939 flat angles P-C4'-P energy: -56.683 tors. eta vs tors. theta energy: -101.217 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1260.016567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.016567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.816567 (E_RNA) where: Base-Base interactions energy: -746.509 where: short stacking energy: -338.823 Base-Backbone interact. energy: -0.831 local terms energy: -361.476407 where: bonds (distance) C4'-P energy: -66.485 bonds (distance) P-C4' energy: -72.356 flat angles C4'-P-C4' energy: -74.471 flat angles P-C4'-P energy: -55.015 tors. eta vs tors. theta energy: -93.149 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: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1260.239650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.239650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.839650 (E_RNA) where: Base-Base interactions energy: -739.288 where: short stacking energy: -332.742 Base-Backbone interact. energy: -2.678 local terms energy: -368.873983 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -72.509 flat angles C4'-P-C4' energy: -82.618 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -106.268 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1174.522890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.522890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.922890 (E_RNA) where: Base-Base interactions energy: -714.203 where: short stacking energy: -295.215 Base-Backbone interact. energy: -1.594 local terms energy: -329.125217 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -72.386 flat angles C4'-P-C4' energy: -72.992 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -87.703 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1138.835945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.835945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.635945 (E_RNA) where: Base-Base interactions energy: -684.423 where: short stacking energy: -322.228 Base-Backbone interact. energy: -2.585 local terms energy: -300.627641 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -87.391 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: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1025.406068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.406068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.206068 (E_RNA) where: Base-Base interactions energy: -569.892 where: short stacking energy: -253.018 Base-Backbone interact. energy: 2.229 local terms energy: -306.542797 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -67.776 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -971.449897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.449897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.049897 (E_RNA) where: Base-Base interactions energy: -546.707 where: short stacking energy: -219.502 Base-Backbone interact. energy: 1.055 local terms energy: -285.397481 where: bonds (distance) C4'-P energy: -72.408 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -52.675 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -917.206696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.206696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.406696 (E_RNA) where: Base-Base interactions energy: -504.531 where: short stacking energy: -230.170 Base-Backbone interact. energy: -0.078 local terms energy: -266.797478 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -54.568 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -874.229898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.229898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.629898 (E_RNA) where: Base-Base interactions energy: -500.660 where: short stacking energy: -207.405 Base-Backbone interact. energy: -0.171 local terms energy: -225.798586 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -48.393 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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -575.683107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.683107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.083107 (E_RNA) where: Base-Base interactions energy: -280.812 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.530 local terms energy: -218.741038 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -19.431 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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1331.458507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.458507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.258507 (E_RNA) where: Base-Base interactions energy: -806.029 where: short stacking energy: -338.279 Base-Backbone interact. energy: -1.417 local terms energy: -372.812772 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -77.257 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -96.297 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: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1289.247309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.247309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.847309 (E_RNA) where: Base-Base interactions energy: -785.216 where: short stacking energy: -342.697 Base-Backbone interact. energy: -0.811 local terms energy: -353.820349 where: bonds (distance) C4'-P energy: -68.477 bonds (distance) P-C4' energy: -60.866 flat angles C4'-P-C4' energy: -68.137 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -103.635 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1220.517737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.517737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.117737 (E_RNA) where: Base-Base interactions energy: -726.210 where: short stacking energy: -315.744 Base-Backbone interact. energy: -0.728 local terms energy: -344.179352 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -74.625 flat angles C4'-P-C4' energy: -71.794 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -94.831 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1171.989534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.989534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.189534 (E_RNA) where: Base-Base interactions energy: -735.417 where: short stacking energy: -311.359 Base-Backbone interact. energy: 1.105 local terms energy: -309.877367 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -81.960 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1170.541819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.541819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.141819 (E_RNA) where: Base-Base interactions energy: -688.971 where: short stacking energy: -311.824 Base-Backbone interact. energy: 2.034 local terms energy: -334.204089 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -68.635 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -89.290 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: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1038.077702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.077702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.677702 (E_RNA) where: Base-Base interactions energy: -599.569 where: short stacking energy: -270.199 Base-Backbone interact. energy: 1.603 local terms energy: -290.712114 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -73.984 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -940.258885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.258885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.858885 (E_RNA) where: Base-Base interactions energy: -517.748 where: short stacking energy: -212.796 Base-Backbone interact. energy: -3.059 local terms energy: -279.052231 where: bonds (distance) C4'-P energy: -68.654 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -68.139 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -46.047 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -917.398649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.398649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.998649 (E_RNA) where: Base-Base interactions energy: -486.563 where: short stacking energy: -217.691 Base-Backbone interact. energy: -1.875 local terms energy: -279.561137 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -73.224 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -51.761 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -872.266482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.266482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.466482 (E_RNA) where: Base-Base interactions energy: -472.466 where: short stacking energy: -206.831 Base-Backbone interact. energy: 6.508 local terms energy: -260.508219 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -73.229 flat angles C4'-P-C4' energy: -61.097 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -50.098 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -587.923569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.923569 (E_RNA) where: Base-Base interactions energy: -302.288 where: short stacking energy: -154.300 Base-Backbone interact. energy: 2.823 local terms energy: -207.458936 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: -81.000 (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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1357.220725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.220725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.820725 (E_RNA) where: Base-Base interactions energy: -842.220 where: short stacking energy: -358.238 Base-Backbone interact. energy: 0.894 local terms energy: -366.494981 where: bonds (distance) C4'-P energy: -62.474 bonds (distance) P-C4' energy: -71.126 flat angles C4'-P-C4' energy: -79.576 flat angles P-C4'-P energy: -52.196 tors. eta vs tors. theta energy: -101.123 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: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1298.430351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.430351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.030351 (E_RNA) where: Base-Base interactions energy: -770.857 where: short stacking energy: -350.312 Base-Backbone interact. energy: -2.838 local terms energy: -375.335354 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -81.600 flat angles P-C4'-P energy: -60.619 tors. eta vs tors. theta energy: -110.695 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: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1233.878311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.878311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.478311 (E_RNA) where: Base-Base interactions energy: -742.387 where: short stacking energy: -334.044 Base-Backbone interact. energy: -1.445 local terms energy: -340.646765 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -77.228 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -92.276 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: 101 Temperature: 1.050000 Total energy: -1171.229715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.229715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.629715 (E_RNA) where: Base-Base interactions energy: -677.848 where: short stacking energy: -276.991 Base-Backbone interact. energy: -0.762 local terms energy: -345.020107 where: bonds (distance) C4'-P energy: -73.009 bonds (distance) P-C4' energy: -70.275 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -52.395 tors. eta vs tors. theta energy: -84.380 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: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1174.982774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.982774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.382774 (E_RNA) where: Base-Base interactions energy: -718.726 where: short stacking energy: -290.638 Base-Backbone interact. energy: -0.795 local terms energy: -316.861900 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -75.432 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -70.470 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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1074.107406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.107406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.707406 (E_RNA) where: Base-Base interactions energy: -612.450 where: short stacking energy: -271.033 Base-Backbone interact. energy: -0.557 local terms energy: -311.700901 where: bonds (distance) C4'-P energy: -67.935 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -82.560 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -975.598785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.598785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.598785 (E_RNA) where: Base-Base interactions energy: -558.982 where: short stacking energy: -240.444 Base-Backbone interact. energy: -0.546 local terms energy: -281.071602 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -70.884 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -64.415 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -958.925703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.925703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.925703 (E_RNA) where: Base-Base interactions energy: -554.241 where: short stacking energy: -233.362 Base-Backbone interact. energy: -3.102 local terms energy: -257.582588 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -49.701 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -889.530618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.530618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.930618 (E_RNA) where: Base-Base interactions energy: -480.847 where: short stacking energy: -215.651 Base-Backbone interact. energy: 3.909 local terms energy: -264.992070 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -53.217 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -611.968514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.968514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.368514 (E_RNA) where: Base-Base interactions energy: -324.448 where: short stacking energy: -169.881 Base-Backbone interact. energy: 5.288 local terms energy: -217.208938 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -62.706 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -23.390 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1319.147682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.147682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.947682 (E_RNA) where: Base-Base interactions energy: -783.442 where: short stacking energy: -352.238 Base-Backbone interact. energy: -0.973 local terms energy: -383.532513 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -76.650 flat angles C4'-P-C4' energy: -81.593 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -108.201 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: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1300.387931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.387931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.987931 (E_RNA) where: Base-Base interactions energy: -781.969 where: short stacking energy: -335.157 Base-Backbone interact. energy: -0.751 local terms energy: -368.268688 where: bonds (distance) C4'-P energy: -74.187 bonds (distance) P-C4' energy: -68.641 flat angles C4'-P-C4' energy: -73.231 flat angles P-C4'-P energy: -51.034 tors. eta vs tors. theta energy: -101.176 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1237.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.950624 (E_RNA) where: Base-Base interactions energy: -737.272 where: short stacking energy: -336.332 Base-Backbone interact. energy: -0.689 local terms energy: -353.989034 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -78.241 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -101.067 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: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1158.831230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.831230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.231230 (E_RNA) where: Base-Base interactions energy: -683.891 where: short stacking energy: -290.435 Base-Backbone interact. energy: 0.020 local terms energy: -327.360069 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -72.349 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -41.753 tors. eta vs tors. theta energy: -90.213 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1173.096839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.096839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.496839 (E_RNA) where: Base-Base interactions energy: -729.234 where: short stacking energy: -296.485 Base-Backbone interact. energy: 3.005 local terms energy: -308.268354 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -79.848 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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1046.213020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.213020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.613020 (E_RNA) where: Base-Base interactions energy: -588.490 where: short stacking energy: -267.516 Base-Backbone interact. energy: -0.565 local terms energy: -309.558543 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -76.161 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -69.376 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -963.148278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.148278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.548278 (E_RNA) where: Base-Base interactions energy: -546.868 where: short stacking energy: -258.842 Base-Backbone interact. energy: 0.853 local terms energy: -287.533207 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -61.626 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -895.041878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.041878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.441878 (E_RNA) where: Base-Base interactions energy: -478.712 where: short stacking energy: -215.428 Base-Backbone interact. energy: -0.386 local terms energy: -268.343303 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -42.792 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -896.574988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.974988 (E_RNA) where: Base-Base interactions energy: -506.837 where: short stacking energy: -215.958 Base-Backbone interact. energy: -1.328 local terms energy: -249.810658 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -65.783 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -41.483 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -722.577946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.577946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.177946 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -151.488 Base-Backbone interact. energy: 1.532 local terms energy: -214.379602 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -66.592 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -15.653 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1308.891954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.891954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.691954 (E_RNA) where: Base-Base interactions energy: -793.014 where: short stacking energy: -339.310 Base-Backbone interact. energy: -1.078 local terms energy: -363.600273 where: bonds (distance) C4'-P energy: -60.705 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -75.159 flat angles P-C4'-P energy: -53.413 tors. eta vs tors. theta energy: -102.680 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: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1318.877744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.877744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.477744 (E_RNA) where: Base-Base interactions energy: -796.189 where: short stacking energy: -340.518 Base-Backbone interact. energy: 2.002 local terms energy: -375.289908 where: bonds (distance) C4'-P energy: -64.054 bonds (distance) P-C4' energy: -70.129 flat angles C4'-P-C4' energy: -83.720 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -105.605 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1260.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.472904 (E_RNA) where: Base-Base interactions energy: -739.872 where: short stacking energy: -339.797 Base-Backbone interact. energy: -0.816 local terms energy: -371.784538 where: bonds (distance) C4'-P energy: -67.513 bonds (distance) P-C4' energy: -62.959 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -114.425 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1147.263629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.263629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.463629 (E_RNA) where: Base-Base interactions energy: -690.106 where: short stacking energy: -262.547 Base-Backbone interact. energy: -2.391 local terms energy: -317.966456 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -69.768 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -82.282 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1126.037734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.037734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.437734 (E_RNA) where: Base-Base interactions energy: -643.671 where: short stacking energy: -273.935 Base-Backbone interact. energy: -0.827 local terms energy: -333.940002 where: bonds (distance) C4'-P energy: -61.731 bonds (distance) P-C4' energy: -65.916 flat angles C4'-P-C4' energy: -75.052 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -81.200 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1030.103226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.103226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.903226 (E_RNA) where: Base-Base interactions energy: -602.380 where: short stacking energy: -265.590 Base-Backbone interact. energy: 3.276 local terms energy: -279.799876 where: bonds (distance) C4'-P energy: -68.269 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -63.396 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -997.790268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.790268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.590268 (E_RNA) where: Base-Base interactions energy: -564.541 where: short stacking energy: -223.551 Base-Backbone interact. energy: -0.645 local terms energy: -281.404040 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -55.676 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -921.543512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.543512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.743512 (E_RNA) where: Base-Base interactions energy: -506.037 where: short stacking energy: -220.753 Base-Backbone interact. energy: 1.747 local terms energy: -271.453122 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -53.909 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -878.866021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.866021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.466021 (E_RNA) where: Base-Base interactions energy: -458.531 where: short stacking energy: -181.528 Base-Backbone interact. energy: -3.070 local terms energy: -267.864522 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -41.268 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -759.584880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.584880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.984880 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -181.543 Base-Backbone interact. energy: 0.341 local terms energy: -219.200426 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -31.005 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1329.674328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.674328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.074328 (E_RNA) where: Base-Base interactions energy: -818.490 where: short stacking energy: -338.701 Base-Backbone interact. energy: 5.083 local terms energy: -368.666910 where: bonds (distance) C4'-P energy: -70.009 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -79.664 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -104.658 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1315.380492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.380492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.980492 (E_RNA) where: Base-Base interactions energy: -778.276 where: short stacking energy: -359.114 Base-Backbone interact. energy: -1.742 local terms energy: -385.963174 where: bonds (distance) C4'-P energy: -70.884 bonds (distance) P-C4' energy: -73.212 flat angles C4'-P-C4' energy: -77.246 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -111.948 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1257.156127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.156127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.756127 (E_RNA) where: Base-Base interactions energy: -744.586 where: short stacking energy: -327.695 Base-Backbone interact. energy: 0.706 local terms energy: -363.876147 where: bonds (distance) C4'-P energy: -67.036 bonds (distance) P-C4' energy: -73.172 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -101.718 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: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1186.925206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.925206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.525206 (E_RNA) where: Base-Base interactions energy: -719.223 where: short stacking energy: -300.456 Base-Backbone interact. energy: 0.139 local terms energy: -327.440825 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -86.131 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1118.326611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.326611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.726611 (E_RNA) where: Base-Base interactions energy: -640.761 where: short stacking energy: -277.934 Base-Backbone interact. energy: 1.415 local terms energy: -331.380099 where: bonds (distance) C4'-P energy: -61.758 bonds (distance) P-C4' energy: -72.581 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -77.608 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: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1087.918589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.918589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.718589 (E_RNA) where: Base-Base interactions energy: -617.839 where: short stacking energy: -288.546 Base-Backbone interact. energy: -1.511 local terms energy: -317.368339 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -68.729 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -70.982 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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -928.436174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.436174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.036174 (E_RNA) where: Base-Base interactions energy: -510.280 where: short stacking energy: -223.979 Base-Backbone interact. energy: 5.653 local terms energy: -274.409013 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -47.007 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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -979.664763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.664763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.864763 (E_RNA) where: Base-Base interactions energy: -568.733 where: short stacking energy: -240.252 Base-Backbone interact. energy: -2.150 local terms energy: -262.982582 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -63.513 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: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -903.676021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.676021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.076021 (E_RNA) where: Base-Base interactions energy: -486.648 where: short stacking energy: -217.609 Base-Backbone interact. energy: -0.768 local terms energy: -268.660240 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -55.975 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -777.426561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.426561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.026561 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -181.169 Base-Backbone interact. energy: -1.052 local terms energy: -211.061375 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -32.754 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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1338.307421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.307421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.507421 (E_RNA) where: Base-Base interactions energy: -816.701 where: short stacking energy: -348.632 Base-Backbone interact. energy: -0.907 local terms energy: -374.899463 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -65.294 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -110.277 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1271.407595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.407595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.007595 (E_RNA) where: Base-Base interactions energy: -751.015 where: short stacking energy: -358.671 Base-Backbone interact. energy: -0.490 local terms energy: -370.502130 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -76.785 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -107.372 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1246.198494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.198494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.798494 (E_RNA) where: Base-Base interactions energy: -756.112 where: short stacking energy: -342.887 Base-Backbone interact. energy: -1.756 local terms energy: -338.930283 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -76.959 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: -94.962 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: 105 Temperature: 1.050000 Total energy: -1203.620417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.620417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.420417 (E_RNA) where: Base-Base interactions energy: -728.907 where: short stacking energy: -308.939 Base-Backbone interact. energy: -0.513 local terms energy: -323.000707 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -75.613 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -92.873 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1124.242541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.242541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.842541 (E_RNA) where: Base-Base interactions energy: -676.179 where: short stacking energy: -271.492 Base-Backbone interact. energy: 0.572 local terms energy: -317.235904 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -66.764 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -70.618 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: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1071.894561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.894561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.694561 (E_RNA) where: Base-Base interactions energy: -590.505 where: short stacking energy: -258.944 Base-Backbone interact. energy: 0.219 local terms energy: -330.409126 where: bonds (distance) C4'-P energy: -65.360 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -80.260 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -77.608 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -954.487215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.487215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.087215 (E_RNA) where: Base-Base interactions energy: -528.212 where: short stacking energy: -242.393 Base-Backbone interact. energy: 1.064 local terms energy: -277.939243 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -56.082 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: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -991.947358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.947358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.147358 (E_RNA) where: Base-Base interactions energy: -562.997 where: short stacking energy: -244.423 Base-Backbone interact. energy: -1.764 local terms energy: -281.386442 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -68.345 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: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -907.831449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.831449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.631449 (E_RNA) where: Base-Base interactions energy: -486.169 where: short stacking energy: -220.408 Base-Backbone interact. energy: 0.413 local terms energy: -270.875560 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -54.467 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -754.709269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.709269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.909269 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.952 local terms energy: -214.005466 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -14.526 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1333.713956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.713956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.913956 (E_RNA) where: Base-Base interactions energy: -809.478 where: short stacking energy: -349.231 Base-Backbone interact. energy: -2.109 local terms energy: -376.327047 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -68.978 flat angles C4'-P-C4' energy: -74.983 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -106.255 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1281.226290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.226290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.026290 (E_RNA) where: Base-Base interactions energy: -779.769 where: short stacking energy: -342.416 Base-Backbone interact. energy: -1.417 local terms energy: -348.840327 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -106.533 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1245.789238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.789238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.589238 (E_RNA) where: Base-Base interactions energy: -728.654 where: short stacking energy: -319.351 Base-Backbone interact. energy: 0.316 local terms energy: -366.251422 where: bonds (distance) C4'-P energy: -67.249 bonds (distance) P-C4' energy: -77.867 flat angles C4'-P-C4' energy: -68.281 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -101.062 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1192.375225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.375225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.975225 (E_RNA) where: Base-Base interactions energy: -698.940 where: short stacking energy: -312.450 Base-Backbone interact. energy: -0.778 local terms energy: -343.257703 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -98.121 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1128.983795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.983795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.383795 (E_RNA) where: Base-Base interactions energy: -680.800 where: short stacking energy: -292.443 Base-Backbone interact. energy: -0.295 local terms energy: -318.288260 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -71.976 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -81.475 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1060.198063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.198063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.798063 (E_RNA) where: Base-Base interactions energy: -619.259 where: short stacking energy: -265.781 Base-Backbone interact. energy: -0.394 local terms energy: -291.145220 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -71.042 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1016.694907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.694907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.294907 (E_RNA) where: Base-Base interactions energy: -595.170 where: short stacking energy: -250.760 Base-Backbone interact. energy: 0.224 local terms energy: -272.349043 where: bonds (distance) C4'-P energy: -66.820 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -53.141 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -921.390300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.390300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.590300 (E_RNA) where: Base-Base interactions energy: -503.956 where: short stacking energy: -231.930 Base-Backbone interact. energy: 1.311 local terms energy: -272.945068 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -58.420 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -869.573966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.573966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.973966 (E_RNA) where: Base-Base interactions energy: -484.167 where: short stacking energy: -187.354 Base-Backbone interact. energy: -1.148 local terms energy: -236.659030 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -44.078 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -785.180142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.180142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.180142 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -190.006 Base-Backbone interact. energy: -0.384 local terms energy: -197.139758 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -32.219 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1320.990831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.990831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.790831 (E_RNA) where: Base-Base interactions energy: -803.614 where: short stacking energy: -325.441 Base-Backbone interact. energy: -2.114 local terms energy: -364.062931 where: bonds (distance) C4'-P energy: -73.648 bonds (distance) P-C4' energy: -69.981 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -91.176 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: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1259.319263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.319263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.119263 (E_RNA) where: Base-Base interactions energy: -742.494 where: short stacking energy: -330.365 Base-Backbone interact. energy: -0.695 local terms energy: -364.929956 where: bonds (distance) C4'-P energy: -65.417 bonds (distance) P-C4' energy: -65.585 flat angles C4'-P-C4' energy: -80.872 flat angles P-C4'-P energy: -53.304 tors. eta vs tors. theta energy: -99.751 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: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1265.978194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.978194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.778194 (E_RNA) where: Base-Base interactions energy: -752.604 where: short stacking energy: -341.020 Base-Backbone interact. energy: -0.726 local terms energy: -361.448004 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -68.327 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -100.881 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1190.040385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.040385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.840385 (E_RNA) where: Base-Base interactions energy: -706.124 where: short stacking energy: -312.159 Base-Backbone interact. energy: 0.368 local terms energy: -333.084222 where: bonds (distance) C4'-P energy: -61.662 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -69.638 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -88.057 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1147.784994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.784994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.184994 (E_RNA) where: Base-Base interactions energy: -695.163 where: short stacking energy: -278.224 Base-Backbone interact. energy: -1.232 local terms energy: -321.789279 where: bonds (distance) C4'-P energy: -66.567 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -76.473 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: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1038.627490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.627490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.227490 (E_RNA) where: Base-Base interactions energy: -581.263 where: short stacking energy: -235.193 Base-Backbone interact. energy: -0.632 local terms energy: -307.332843 where: bonds (distance) C4'-P energy: -58.503 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -79.655 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1046.063259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.063259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.663259 (E_RNA) where: Base-Base interactions energy: -588.222 where: short stacking energy: -232.429 Base-Backbone interact. energy: 0.832 local terms energy: -309.272996 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -65.315 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -905.267453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.267453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.267453 (E_RNA) where: Base-Base interactions energy: -489.955 where: short stacking energy: -197.702 Base-Backbone interact. energy: -0.742 local terms energy: -270.570497 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -56.698 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: 107 Temperature: 1.300000 Total energy: -894.013598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.013598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.813598 (E_RNA) where: Base-Base interactions energy: -488.118 where: short stacking energy: -200.549 Base-Backbone interact. energy: -1.460 local terms energy: -253.235041 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -66.781 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -48.783 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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -880.535651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.535651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.735651 (E_RNA) where: Base-Base interactions energy: -476.290 where: short stacking energy: -210.374 Base-Backbone interact. energy: 2.136 local terms energy: -260.582299 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -46.880 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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1329.318320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.318320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.918320 (E_RNA) where: Base-Base interactions energy: -808.852 where: short stacking energy: -340.428 Base-Backbone interact. energy: -1.448 local terms energy: -369.618944 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -73.632 flat angles C4'-P-C4' energy: -83.880 flat angles P-C4'-P energy: -53.535 tors. eta vs tors. theta energy: -98.022 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1274.016522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.016522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.616522 (E_RNA) where: Base-Base interactions energy: -770.115 where: short stacking energy: -342.369 Base-Backbone interact. energy: -1.557 local terms energy: -352.944128 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -69.476 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -102.791 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1229.676198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.676198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.476198 (E_RNA) where: Base-Base interactions energy: -723.316 where: short stacking energy: -321.516 Base-Backbone interact. energy: -0.947 local terms energy: -354.213192 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -102.305 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1162.731219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.731219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.531219 (E_RNA) where: Base-Base interactions energy: -675.467 where: short stacking energy: -283.281 Base-Backbone interact. energy: 0.338 local terms energy: -336.401459 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -73.011 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -84.717 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1160.489668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.489668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.089668 (E_RNA) where: Base-Base interactions energy: -729.118 where: short stacking energy: -302.401 Base-Backbone interact. energy: -0.652 local terms energy: -308.320131 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -70.465 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -75.986 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1035.089283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.089283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.689283 (E_RNA) where: Base-Base interactions energy: -600.572 where: short stacking energy: -278.179 Base-Backbone interact. energy: -1.166 local terms energy: -283.951476 where: bonds (distance) C4'-P energy: -68.741 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -67.851 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -72.792 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -925.797386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.797386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.397386 (E_RNA) where: Base-Base interactions energy: -514.565 where: short stacking energy: -231.729 Base-Backbone interact. energy: 0.578 local terms energy: -262.409814 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -67.753 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -52.581 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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1005.400991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.400991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.000991 (E_RNA) where: Base-Base interactions energy: -570.313 where: short stacking energy: -242.860 Base-Backbone interact. energy: -3.087 local terms energy: -282.600770 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -56.728 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -899.787287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.787287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.187287 (E_RNA) where: Base-Base interactions energy: -490.548 where: short stacking energy: -204.352 Base-Backbone interact. energy: 0.280 local terms energy: -261.919548 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -46.688 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -862.350993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.350993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.750993 (E_RNA) where: Base-Base interactions energy: -500.151 where: short stacking energy: -223.112 Base-Backbone interact. energy: -0.711 local terms energy: -222.889448 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -43.963 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1322.809890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.809890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.409890 (E_RNA) where: Base-Base interactions energy: -807.518 where: short stacking energy: -339.449 Base-Backbone interact. energy: -3.025 local terms energy: -362.866178 where: bonds (distance) C4'-P energy: -69.485 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -71.423 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -106.738 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: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1274.735930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.735930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.335930 (E_RNA) where: Base-Base interactions energy: -763.295 where: short stacking energy: -334.957 Base-Backbone interact. energy: -1.701 local terms energy: -360.340083 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -102.041 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1251.617618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.617618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.017618 (E_RNA) where: Base-Base interactions energy: -749.407 where: short stacking energy: -311.815 Base-Backbone interact. energy: 0.205 local terms energy: -354.815906 where: bonds (distance) C4'-P energy: -66.687 bonds (distance) P-C4' energy: -71.102 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -96.041 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1171.216959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.216959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.816959 (E_RNA) where: Base-Base interactions energy: -705.956 where: short stacking energy: -305.038 Base-Backbone interact. energy: 0.450 local terms energy: -334.310560 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -75.348 flat angles P-C4'-P energy: -54.264 tors. eta vs tors. theta energy: -80.479 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: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1150.628255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.628255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.228255 (E_RNA) where: Base-Base interactions energy: -655.604 where: short stacking energy: -294.412 Base-Backbone interact. energy: 1.628 local terms energy: -347.252760 where: bonds (distance) C4'-P energy: -68.093 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -74.274 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -94.860 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1034.399474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.399474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.599474 (E_RNA) where: Base-Base interactions energy: -580.482 where: short stacking energy: -249.330 Base-Backbone interact. energy: 2.517 local terms energy: -310.634822 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -71.022 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -75.222 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -955.353802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.353802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.753802 (E_RNA) where: Base-Base interactions energy: -522.087 where: short stacking energy: -218.692 Base-Backbone interact. energy: -0.732 local terms energy: -284.935277 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -73.371 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -64.557 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: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1014.375439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.375439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.575439 (E_RNA) where: Base-Base interactions energy: -596.204 where: short stacking energy: -251.529 Base-Backbone interact. energy: 2.764 local terms energy: -275.134808 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -73.993 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -58.565 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -905.477390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.477390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.477390 (E_RNA) where: Base-Base interactions energy: -513.980 where: short stacking energy: -215.789 Base-Backbone interact. energy: -1.372 local terms energy: -246.126313 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -41.956 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -852.252021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.252021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.052021 (E_RNA) where: Base-Base interactions energy: -467.564 where: short stacking energy: -207.823 Base-Backbone interact. energy: -0.834 local terms energy: -241.654143 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -45.335 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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1327.145894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.145894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.945894 (E_RNA) where: Base-Base interactions energy: -800.755 where: short stacking energy: -353.279 Base-Backbone interact. energy: 0.599 local terms energy: -375.789844 where: bonds (distance) C4'-P energy: -64.461 bonds (distance) P-C4' energy: -63.432 flat angles C4'-P-C4' energy: -81.011 flat angles P-C4'-P energy: -51.184 tors. eta vs tors. theta energy: -115.702 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1263.134787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.134787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.934787 (E_RNA) where: Base-Base interactions energy: -739.453 where: short stacking energy: -316.811 Base-Backbone interact. energy: -1.727 local terms energy: -370.754739 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -75.453 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -52.141 tors. eta vs tors. theta energy: -98.762 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1238.683026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.683026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.283026 (E_RNA) where: Base-Base interactions energy: -748.265 where: short stacking energy: -305.205 Base-Backbone interact. energy: -0.696 local terms energy: -340.321601 where: bonds (distance) C4'-P energy: -65.159 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -52.021 tors. eta vs tors. theta energy: -84.366 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1185.843432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.843432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.243432 (E_RNA) where: Base-Base interactions energy: -734.102 where: short stacking energy: -319.834 Base-Backbone interact. energy: -2.386 local terms energy: -319.755813 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -68.782 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -86.382 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1124.238785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.238785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.638785 (E_RNA) where: Base-Base interactions energy: -669.969 where: short stacking energy: -295.592 Base-Backbone interact. energy: -0.225 local terms energy: -306.444912 where: bonds (distance) C4'-P energy: -61.529 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -75.955 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1046.115331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.115331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.515331 (E_RNA) where: Base-Base interactions energy: -629.379 where: short stacking energy: -272.196 Base-Backbone interact. energy: -1.433 local terms energy: -267.702909 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -71.676 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -941.422992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.422992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.822992 (E_RNA) where: Base-Base interactions energy: -511.876 where: short stacking energy: -236.144 Base-Backbone interact. energy: -0.719 local terms energy: -281.227366 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -66.220 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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -978.720003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.720003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.320003 (E_RNA) where: Base-Base interactions energy: -578.399 where: short stacking energy: -234.851 Base-Backbone interact. energy: -0.116 local terms energy: -250.805192 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -59.686 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -922.195252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.195252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.995252 (E_RNA) where: Base-Base interactions energy: -515.098 where: short stacking energy: -241.838 Base-Backbone interact. energy: -0.826 local terms energy: -264.071323 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -64.908 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -868.990347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.990347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.190347 (E_RNA) where: Base-Base interactions energy: -498.005 where: short stacking energy: -217.031 Base-Backbone interact. energy: 0.133 local terms energy: -225.319170 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -47.867 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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1331.533775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.533775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.333775 (E_RNA) where: Base-Base interactions energy: -825.886 where: short stacking energy: -354.911 Base-Backbone interact. energy: -2.807 local terms energy: -351.641110 where: bonds (distance) C4'-P energy: -65.756 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -98.094 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1266.683324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.683324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.283324 (E_RNA) where: Base-Base interactions energy: -756.974 where: short stacking energy: -332.180 Base-Backbone interact. energy: -1.325 local terms energy: -358.984051 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -76.550 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -60.640 tors. eta vs tors. theta energy: -95.279 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: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1214.045415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.045415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.645415 (E_RNA) where: Base-Base interactions energy: -705.600 where: short stacking energy: -303.779 Base-Backbone interact. energy: -1.216 local terms energy: -357.830032 where: bonds (distance) C4'-P energy: -66.910 bonds (distance) P-C4' energy: -58.754 flat angles C4'-P-C4' energy: -82.276 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -99.746 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: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1194.184986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.184986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.184986 (E_RNA) where: Base-Base interactions energy: -718.811 where: short stacking energy: -328.423 Base-Backbone interact. energy: -3.453 local terms energy: -345.920997 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -67.661 flat angles C4'-P-C4' energy: -75.316 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -89.319 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1144.827107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.827107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.627107 (E_RNA) where: Base-Base interactions energy: -671.675 where: short stacking energy: -288.687 Base-Backbone interact. energy: 0.023 local terms energy: -321.975097 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -82.426 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: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1051.302621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.302621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.502621 (E_RNA) where: Base-Base interactions energy: -600.738 where: short stacking energy: -262.824 Base-Backbone interact. energy: 3.421 local terms energy: -308.185101 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -76.633 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -982.684032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.684032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.684032 (E_RNA) where: Base-Base interactions energy: -537.196 where: short stacking energy: -238.638 Base-Backbone interact. energy: -1.587 local terms energy: -299.900954 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -69.224 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -57.682 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1009.970058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.970058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.770058 (E_RNA) where: Base-Base interactions energy: -565.714 where: short stacking energy: -241.663 Base-Backbone interact. energy: -0.614 local terms energy: -292.442199 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -67.514 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -63.355 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -895.393335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.393335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.193335 (E_RNA) where: Base-Base interactions energy: -504.916 where: short stacking energy: -213.148 Base-Backbone interact. energy: -0.928 local terms energy: -247.349187 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -53.544 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -871.020924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.020924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.420924 (E_RNA) where: Base-Base interactions energy: -499.838 where: short stacking energy: -203.780 Base-Backbone interact. energy: -1.178 local terms energy: -222.405153 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -33.382 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1303.839125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.839125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.439125 (E_RNA) where: Base-Base interactions energy: -779.557 where: short stacking energy: -344.040 Base-Backbone interact. energy: -1.435 local terms energy: -373.446871 where: bonds (distance) C4'-P energy: -66.848 bonds (distance) P-C4' energy: -73.277 flat angles C4'-P-C4' energy: -79.444 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -99.119 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1300.760844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.760844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.560844 (E_RNA) where: Base-Base interactions energy: -798.649 where: short stacking energy: -328.702 Base-Backbone interact. energy: 0.635 local terms energy: -351.547099 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -79.178 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -94.465 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: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1218.880649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.880649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.480649 (E_RNA) where: Base-Base interactions energy: -708.690 where: short stacking energy: -331.510 Base-Backbone interact. energy: 0.392 local terms energy: -361.182734 where: bonds (distance) C4'-P energy: -69.629 bonds (distance) P-C4' energy: -69.562 flat angles C4'-P-C4' energy: -74.794 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -95.514 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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1150.538429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.538429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.738429 (E_RNA) where: Base-Base interactions energy: -696.728 where: short stacking energy: -303.679 Base-Backbone interact. energy: -2.133 local terms energy: -323.877032 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -67.982 flat angles C4'-P-C4' energy: -76.292 flat angles P-C4'-P energy: -46.734 tors. eta vs tors. theta energy: -78.568 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: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1127.624959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.624959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.224959 (E_RNA) where: Base-Base interactions energy: -645.777 where: short stacking energy: -285.137 Base-Backbone interact. energy: -0.764 local terms energy: -331.684078 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -55.319 tors. eta vs tors. theta energy: -81.932 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1098.306902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.306902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.506902 (E_RNA) where: Base-Base interactions energy: -618.139 where: short stacking energy: -276.106 Base-Backbone interact. energy: 2.326 local terms energy: -336.693567 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -70.369 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -77.175 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1027.294007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.294007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.094007 (E_RNA) where: Base-Base interactions energy: -573.587 where: short stacking energy: -262.731 Base-Backbone interact. energy: -0.014 local terms energy: -302.493416 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -71.676 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -988.370825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.370825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.770825 (E_RNA) where: Base-Base interactions energy: -567.245 where: short stacking energy: -242.812 Base-Backbone interact. energy: -0.546 local terms energy: -272.980238 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -70.107 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -59.984 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -912.120719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.120719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.720719 (E_RNA) where: Base-Base interactions energy: -503.902 where: short stacking energy: -225.955 Base-Backbone interact. energy: -0.119 local terms energy: -258.700067 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -63.668 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -54.685 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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -895.473808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.473808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.873808 (E_RNA) where: Base-Base interactions energy: -489.983 where: short stacking energy: -210.412 Base-Backbone interact. energy: 1.125 local terms energy: -259.016048 where: bonds (distance) C4'-P energy: -63.583 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -50.187 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1298.280598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.280598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.880598 (E_RNA) where: Base-Base interactions energy: -783.085 where: short stacking energy: -326.295 Base-Backbone interact. energy: -0.211 local terms energy: -365.584967 where: bonds (distance) C4'-P energy: -73.235 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -78.428 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -99.551 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1321.824307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.824307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.624307 (E_RNA) where: Base-Base interactions energy: -802.126 where: short stacking energy: -336.281 Base-Backbone interact. energy: -3.156 local terms energy: -365.342348 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -55.496 tors. eta vs tors. theta energy: -102.349 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1214.697380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.697380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.297380 (E_RNA) where: Base-Base interactions energy: -718.968 where: short stacking energy: -334.280 Base-Backbone interact. energy: -0.439 local terms energy: -345.889806 where: bonds (distance) C4'-P energy: -60.347 bonds (distance) P-C4' energy: -71.032 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -97.278 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1177.421031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.421031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.621031 (E_RNA) where: Base-Base interactions energy: -723.844 where: short stacking energy: -308.820 Base-Backbone interact. energy: 0.418 local terms energy: -326.194961 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -83.509 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: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1139.618266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.218266 (E_RNA) where: Base-Base interactions energy: -673.738 where: short stacking energy: -307.161 Base-Backbone interact. energy: -0.760 local terms energy: -315.719964 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -77.910 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: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1052.016533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.016533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.616533 (E_RNA) where: Base-Base interactions energy: -602.335 where: short stacking energy: -255.311 Base-Backbone interact. energy: -0.788 local terms energy: -299.493601 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -51.882 tors. eta vs tors. theta energy: -62.480 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -996.445770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.445770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.045770 (E_RNA) where: Base-Base interactions energy: -573.488 where: short stacking energy: -237.920 Base-Backbone interact. energy: -0.951 local terms energy: -272.605782 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -68.578 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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -996.566299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.566299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.766299 (E_RNA) where: Base-Base interactions energy: -582.317 where: short stacking energy: -261.530 Base-Backbone interact. energy: -2.480 local terms energy: -265.970147 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -61.080 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -909.255424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.255424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.455424 (E_RNA) where: Base-Base interactions energy: -492.975 where: short stacking energy: -206.726 Base-Backbone interact. energy: -1.039 local terms energy: -269.441760 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -64.390 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -54.328 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -894.814257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.814257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.614257 (E_RNA) where: Base-Base interactions energy: -470.194 where: short stacking energy: -199.850 Base-Backbone interact. energy: -1.112 local terms energy: -272.308825 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -49.380 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1334.531857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.531857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.331857 (E_RNA) where: Base-Base interactions energy: -823.222 where: short stacking energy: -343.406 Base-Backbone interact. energy: -0.184 local terms energy: -359.926467 where: bonds (distance) C4'-P energy: -76.761 bonds (distance) P-C4' energy: -70.680 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -47.563 tors. eta vs tors. theta energy: -94.553 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: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1304.835995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.835995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.235995 (E_RNA) where: Base-Base interactions energy: -783.352 where: short stacking energy: -341.502 Base-Backbone interact. energy: 1.048 local terms energy: -374.932240 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -82.106 flat angles P-C4'-P energy: -58.648 tors. eta vs tors. theta energy: -108.010 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: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1217.717410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.717410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.317410 (E_RNA) where: Base-Base interactions energy: -719.864 where: short stacking energy: -302.633 Base-Backbone interact. energy: -1.968 local terms energy: -346.485567 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -72.612 flat angles C4'-P-C4' energy: -75.484 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -89.226 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: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1150.477397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.477397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.877397 (E_RNA) where: Base-Base interactions energy: -687.715 where: short stacking energy: -280.479 Base-Backbone interact. energy: -0.300 local terms energy: -332.862352 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -69.316 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -55.146 tors. eta vs tors. theta energy: -75.073 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1149.986776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.986776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.586776 (E_RNA) where: Base-Base interactions energy: -662.145 where: short stacking energy: -289.364 Base-Backbone interact. energy: 0.600 local terms energy: -339.041481 where: bonds (distance) C4'-P energy: -68.432 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -68.770 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -91.042 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1071.581822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.581822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.181822 (E_RNA) where: Base-Base interactions energy: -635.292 where: short stacking energy: -272.889 Base-Backbone interact. energy: 2.766 local terms energy: -289.655805 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -67.799 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1040.978364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.978364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.578364 (E_RNA) where: Base-Base interactions energy: -593.978 where: short stacking energy: -237.148 Base-Backbone interact. energy: -0.495 local terms energy: -297.104611 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -65.508 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -64.140 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -924.205896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.205896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.805896 (E_RNA) where: Base-Base interactions energy: -505.139 where: short stacking energy: -224.938 Base-Backbone interact. energy: -0.644 local terms energy: -269.022077 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -66.058 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -908.025091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.225091 (E_RNA) where: Base-Base interactions energy: -506.156 where: short stacking energy: -217.743 Base-Backbone interact. energy: -0.812 local terms energy: -255.257650 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -48.541 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -871.521760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.521760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.321760 (E_RNA) where: Base-Base interactions energy: -474.376 where: short stacking energy: -196.632 Base-Backbone interact. energy: -1.257 local terms energy: -244.688320 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -50.498 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1321.667704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.667704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.067704 (E_RNA) where: Base-Base interactions energy: -813.685 where: short stacking energy: -333.488 Base-Backbone interact. energy: -1.740 local terms energy: -358.642972 where: bonds (distance) C4'-P energy: -71.289 bonds (distance) P-C4' energy: -69.312 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -98.268 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: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1264.442691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.442691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.242691 (E_RNA) where: Base-Base interactions energy: -752.728 where: short stacking energy: -343.226 Base-Backbone interact. energy: 0.492 local terms energy: -361.007145 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -99.578 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1257.381865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.381865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.181865 (E_RNA) where: Base-Base interactions energy: -751.023 where: short stacking energy: -333.047 Base-Backbone interact. energy: -1.251 local terms energy: -353.907696 where: bonds (distance) C4'-P energy: -61.508 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -73.004 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -103.646 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: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1141.764716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.764716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.764716 (E_RNA) where: Base-Base interactions energy: -674.580 where: short stacking energy: -309.004 Base-Backbone interact. energy: 0.057 local terms energy: -323.241794 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -70.435 flat angles C4'-P-C4' energy: -75.868 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -91.915 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1126.272716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.272716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.672716 (E_RNA) where: Base-Base interactions energy: -687.159 where: short stacking energy: -290.726 Base-Backbone interact. energy: -1.329 local terms energy: -308.184662 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -69.033 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -77.274 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1114.872788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.872788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.672788 (E_RNA) where: Base-Base interactions energy: -663.733 where: short stacking energy: -275.011 Base-Backbone interact. energy: -0.038 local terms energy: -299.902605 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -61.235 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -76.168 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1041.142661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.142661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.942661 (E_RNA) where: Base-Base interactions energy: -622.351 where: short stacking energy: -241.029 Base-Backbone interact. energy: 0.112 local terms energy: -267.703312 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -57.666 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -921.772754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.772754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.772754 (E_RNA) where: Base-Base interactions energy: -486.661 where: short stacking energy: -221.932 Base-Backbone interact. energy: -0.961 local terms energy: -290.150470 where: bonds (distance) C4'-P energy: -61.727 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -59.190 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -930.992224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.992224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.192224 (E_RNA) where: Base-Base interactions energy: -510.531 where: short stacking energy: -239.249 Base-Backbone interact. energy: -1.012 local terms energy: -273.649140 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -56.402 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -865.026415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.026415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.226415 (E_RNA) where: Base-Base interactions energy: -471.858 where: short stacking energy: -202.057 Base-Backbone interact. energy: 0.291 local terms energy: -247.659680 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -37.494 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: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1315.057482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.057482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.657482 (E_RNA) where: Base-Base interactions energy: -801.976 where: short stacking energy: -348.978 Base-Backbone interact. energy: 3.378 local terms energy: -367.059952 where: bonds (distance) C4'-P energy: -66.484 bonds (distance) P-C4' energy: -69.581 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -98.027 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1263.818458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.818458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.418458 (E_RNA) where: Base-Base interactions energy: -736.977 where: short stacking energy: -333.652 Base-Backbone interact. energy: -0.420 local terms energy: -377.021517 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -71.346 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -105.751 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1303.079114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.079114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.479114 (E_RNA) where: Base-Base interactions energy: -787.842 where: short stacking energy: -360.189 Base-Backbone interact. energy: 1.092 local terms energy: -368.729261 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -56.654 tors. eta vs tors. theta energy: -106.188 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1193.854160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.854160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.454160 (E_RNA) where: Base-Base interactions energy: -690.116 where: short stacking energy: -307.608 Base-Backbone interact. energy: -0.588 local terms energy: -353.750274 where: bonds (distance) C4'-P energy: -70.933 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -88.118 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1162.350236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.350236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.150236 (E_RNA) where: Base-Base interactions energy: -680.369 where: short stacking energy: -295.199 Base-Backbone interact. energy: 0.238 local terms energy: -331.019764 where: bonds (distance) C4'-P energy: -66.256 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -81.517 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -79.854 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1079.675222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.675222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.675222 (E_RNA) where: Base-Base interactions energy: -648.368 where: short stacking energy: -272.639 Base-Backbone interact. energy: -0.157 local terms energy: -305.150469 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -75.574 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1033.222109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.222109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.822109 (E_RNA) where: Base-Base interactions energy: -593.013 where: short stacking energy: -222.263 Base-Backbone interact. energy: 1.704 local terms energy: -292.513022 where: bonds (distance) C4'-P energy: -70.671 bonds (distance) P-C4' energy: -65.374 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -56.872 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -897.975276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.975276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.775276 (E_RNA) where: Base-Base interactions energy: -480.707 where: short stacking energy: -210.384 Base-Backbone interact. energy: -2.192 local terms energy: -263.875928 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -66.186 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -41.674 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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -914.976485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.976485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.576485 (E_RNA) where: Base-Base interactions energy: -504.043 where: short stacking energy: -217.142 Base-Backbone interact. energy: 2.904 local terms energy: -264.437854 where: bonds (distance) C4'-P energy: -66.618 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -42.422 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -895.342563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.342563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.942563 (E_RNA) where: Base-Base interactions energy: -486.019 where: short stacking energy: -200.349 Base-Backbone interact. energy: 0.366 local terms energy: -260.289281 where: bonds (distance) C4'-P energy: -63.934 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -46.746 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1344.792244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.792244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.192244 (E_RNA) where: Base-Base interactions energy: -807.228 where: short stacking energy: -343.152 Base-Backbone interact. energy: -1.406 local terms energy: -388.558418 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -70.649 flat angles C4'-P-C4' energy: -80.537 flat angles P-C4'-P energy: -59.201 tors. eta vs tors. theta energy: -107.934 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1323.635083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.635083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.235083 (E_RNA) where: Base-Base interactions energy: -794.381 where: short stacking energy: -351.656 Base-Backbone interact. energy: -0.600 local terms energy: -379.254151 where: bonds (distance) C4'-P energy: -68.051 bonds (distance) P-C4' energy: -65.362 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -60.331 tors. eta vs tors. theta energy: -108.353 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: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1221.214421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.214421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.014421 (E_RNA) where: Base-Base interactions energy: -706.739 where: short stacking energy: -334.361 Base-Backbone interact. energy: -1.516 local terms energy: -361.759243 where: bonds (distance) C4'-P energy: -69.144 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -80.834 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -95.642 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1206.025470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.025470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.825470 (E_RNA) where: Base-Base interactions energy: -697.262 where: short stacking energy: -313.352 Base-Backbone interact. energy: -0.600 local terms energy: -356.963483 where: bonds (distance) C4'-P energy: -69.521 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -58.384 tors. eta vs tors. theta energy: -95.320 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1194.709350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.709350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.509350 (E_RNA) where: Base-Base interactions energy: -723.380 where: short stacking energy: -287.139 Base-Backbone interact. energy: -2.257 local terms energy: -317.871665 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -84.026 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: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1074.772015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.772015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.572015 (E_RNA) where: Base-Base interactions energy: -626.367 where: short stacking energy: -260.488 Base-Backbone interact. energy: 0.066 local terms energy: -306.271640 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -75.201 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: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -995.791514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.791514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.191514 (E_RNA) where: Base-Base interactions energy: -575.936 where: short stacking energy: -254.931 Base-Backbone interact. energy: 0.896 local terms energy: -291.152021 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -53.596 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -964.369482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.369482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.769482 (E_RNA) where: Base-Base interactions energy: -516.103 where: short stacking energy: -225.055 Base-Backbone interact. energy: -1.310 local terms energy: -299.356085 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -68.077 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -883.259388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.259388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.059388 (E_RNA) where: Base-Base interactions energy: -505.946 where: short stacking energy: -221.150 Base-Backbone interact. energy: -1.648 local terms energy: -224.464756 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -50.529 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: 117 Temperature: 1.350000 Total energy: -873.318806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.318806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.718806 (E_RNA) where: Base-Base interactions energy: -458.462 where: short stacking energy: -188.424 Base-Backbone interact. energy: -0.684 local terms energy: -266.572385 where: bonds (distance) C4'-P energy: -55.722 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -44.133 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1332.691278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.691278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.491278 (E_RNA) where: Base-Base interactions energy: -795.950 where: short stacking energy: -363.213 Base-Backbone interact. energy: 1.213 local terms energy: -386.754738 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -72.970 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -60.352 tors. eta vs tors. theta energy: -108.999 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1313.037108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.037108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.637108 (E_RNA) where: Base-Base interactions energy: -778.220 where: short stacking energy: -333.580 Base-Backbone interact. energy: -2.145 local terms energy: -383.271940 where: bonds (distance) C4'-P energy: -73.739 bonds (distance) P-C4' energy: -73.184 flat angles C4'-P-C4' energy: -79.735 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -107.871 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: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1216.274689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.274689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.674689 (E_RNA) where: Base-Base interactions energy: -711.218 where: short stacking energy: -335.300 Base-Backbone interact. energy: -0.278 local terms energy: -357.178730 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -82.575 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -100.544 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1166.616227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.616227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.216227 (E_RNA) where: Base-Base interactions energy: -663.190 where: short stacking energy: -286.050 Base-Backbone interact. energy: 1.095 local terms energy: -355.120747 where: bonds (distance) C4'-P energy: -77.513 bonds (distance) P-C4' energy: -65.145 flat angles C4'-P-C4' energy: -77.282 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -97.223 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1211.254100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.254100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.054100 (E_RNA) where: Base-Base interactions energy: -741.239 where: short stacking energy: -321.132 Base-Backbone interact. energy: -0.292 local terms energy: -318.523011 where: bonds (distance) C4'-P energy: -64.832 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -76.914 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -85.236 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1033.178788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.178788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.978788 (E_RNA) where: Base-Base interactions energy: -583.765 where: short stacking energy: -251.543 Base-Backbone interact. energy: 1.129 local terms energy: -299.342156 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -60.981 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: 118 Temperature: 1.200000 Total energy: -960.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.423249 (E_RNA) where: Base-Base interactions energy: -549.844 where: short stacking energy: -234.639 Base-Backbone interact. energy: 0.174 local terms energy: -282.753488 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -62.311 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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -957.705316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.705316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.305316 (E_RNA) where: Base-Base interactions energy: -523.678 where: short stacking energy: -235.728 Base-Backbone interact. energy: -0.727 local terms energy: -283.900260 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -63.304 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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -870.444231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.444231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.844231 (E_RNA) where: Base-Base interactions energy: -483.466 where: short stacking energy: -201.778 Base-Backbone interact. energy: -2.103 local terms energy: -237.275378 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -40.609 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: 118 Temperature: 1.350000 Total energy: -845.669160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.669160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.669160 (E_RNA) where: Base-Base interactions energy: -451.672 where: short stacking energy: -190.715 Base-Backbone interact. energy: -1.314 local terms energy: -248.682940 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -38.852 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1324.555231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.555231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.355231 (E_RNA) where: Base-Base interactions energy: -811.869 where: short stacking energy: -345.146 Base-Backbone interact. energy: 0.050 local terms energy: -361.535782 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -81.379 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -99.685 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1286.302934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.302934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.902934 (E_RNA) where: Base-Base interactions energy: -775.316 where: short stacking energy: -344.513 Base-Backbone interact. energy: -0.554 local terms energy: -361.033268 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -70.951 flat angles C4'-P-C4' energy: -72.183 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -99.356 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1209.657343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.657343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.257343 (E_RNA) where: Base-Base interactions energy: -704.658 where: short stacking energy: -324.709 Base-Backbone interact. energy: -1.834 local terms energy: -353.765176 where: bonds (distance) C4'-P energy: -60.478 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -94.578 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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1242.653100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.653100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.053100 (E_RNA) where: Base-Base interactions energy: -764.518 where: short stacking energy: -337.645 Base-Backbone interact. energy: 0.730 local terms energy: -331.265103 where: bonds (distance) C4'-P energy: -69.034 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -74.388 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -91.365 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: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1192.551693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.551693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.151693 (E_RNA) where: Base-Base interactions energy: -712.562 where: short stacking energy: -293.701 Base-Backbone interact. energy: -1.181 local terms energy: -329.408785 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -72.806 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -92.022 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1057.598771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.598771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.198771 (E_RNA) where: Base-Base interactions energy: -617.844 where: short stacking energy: -258.957 Base-Backbone interact. energy: -1.507 local terms energy: -288.848161 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -62.723 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -67.098 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: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -980.707468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.707468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.907468 (E_RNA) where: Base-Base interactions energy: -561.563 where: short stacking energy: -246.156 Base-Backbone interact. energy: -1.489 local terms energy: -289.855258 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -66.813 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -67.018 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -931.715320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.715320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.515320 (E_RNA) where: Base-Base interactions energy: -522.383 where: short stacking energy: -228.015 Base-Backbone interact. energy: -0.657 local terms energy: -257.474708 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -47.664 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -862.880649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.880649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.480649 (E_RNA) where: Base-Base interactions energy: -468.421 where: short stacking energy: -203.536 Base-Backbone interact. energy: -1.087 local terms energy: -243.972303 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -38.563 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -850.404794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.404794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.004794 (E_RNA) where: Base-Base interactions energy: -469.433 where: short stacking energy: -199.071 Base-Backbone interact. energy: -0.792 local terms energy: -230.780408 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -64.283 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -43.262 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1365.202177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.202177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.002177 (E_RNA) where: Base-Base interactions energy: -851.558 where: short stacking energy: -351.105 Base-Backbone interact. energy: -1.047 local terms energy: -361.397412 where: bonds (distance) C4'-P energy: -75.870 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -78.098 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -95.564 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1294.544518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.544518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.344518 (E_RNA) where: Base-Base interactions energy: -774.066 where: short stacking energy: -343.700 Base-Backbone interact. energy: -0.399 local terms energy: -368.878636 where: bonds (distance) C4'-P energy: -69.597 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -84.130 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -108.086 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1222.092953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.092953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.492953 (E_RNA) where: Base-Base interactions energy: -733.318 where: short stacking energy: -335.136 Base-Backbone interact. energy: -0.190 local terms energy: -340.985130 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -69.618 flat angles C4'-P-C4' energy: -70.895 flat angles P-C4'-P energy: -54.209 tors. eta vs tors. theta energy: -102.215 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1230.818364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.818364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.618364 (E_RNA) where: Base-Base interactions energy: -739.801 where: short stacking energy: -297.028 Base-Backbone interact. energy: -0.887 local terms energy: -338.930509 where: bonds (distance) C4'-P energy: -69.815 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -73.941 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -83.623 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1245.570937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.570937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.170937 (E_RNA) where: Base-Base interactions energy: -770.826 where: short stacking energy: -322.115 Base-Backbone interact. energy: -1.093 local terms energy: -324.252558 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -98.980 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1100.164675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.164675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.764675 (E_RNA) where: Base-Base interactions energy: -669.400 where: short stacking energy: -279.236 Base-Backbone interact. energy: 0.978 local terms energy: -282.342472 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -68.599 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -76.388 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -936.495522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.495522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.095522 (E_RNA) where: Base-Base interactions energy: -524.006 where: short stacking energy: -228.988 Base-Backbone interact. energy: -0.442 local terms energy: -262.647499 where: bonds (distance) C4'-P energy: -61.418 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -51.579 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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -958.959887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.959887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.759887 (E_RNA) where: Base-Base interactions energy: -557.661 where: short stacking energy: -247.630 Base-Backbone interact. energy: 1.158 local terms energy: -278.256488 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -67.776 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -892.228026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.228026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.628026 (E_RNA) where: Base-Base interactions energy: -509.966 where: short stacking energy: -220.521 Base-Backbone interact. energy: 0.944 local terms energy: -235.605971 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -38.678 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: 120 Temperature: 1.350000 Total energy: -844.343000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.343000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.543000 (E_RNA) where: Base-Base interactions energy: -449.517 where: short stacking energy: -187.851 Base-Backbone interact. energy: 1.304 local terms energy: -250.330083 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -38.145 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1339.930728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.930728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.730728 (E_RNA) where: Base-Base interactions energy: -814.026 where: short stacking energy: -346.618 Base-Backbone interact. energy: -0.842 local terms energy: -373.862582 where: bonds (distance) C4'-P energy: -73.193 bonds (distance) P-C4' energy: -69.191 flat angles C4'-P-C4' energy: -82.223 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -98.041 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: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1300.761277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.761277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.361277 (E_RNA) where: Base-Base interactions energy: -793.280 where: short stacking energy: -335.270 Base-Backbone interact. energy: -0.738 local terms energy: -357.343051 where: bonds (distance) C4'-P energy: -72.632 bonds (distance) P-C4' energy: -73.395 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -106.546 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: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1244.279160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.279160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.679160 (E_RNA) where: Base-Base interactions energy: -742.311 where: short stacking energy: -333.125 Base-Backbone interact. energy: -0.516 local terms energy: -353.851987 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -74.825 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -101.209 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1248.522193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.522193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.122193 (E_RNA) where: Base-Base interactions energy: -747.127 where: short stacking energy: -330.986 Base-Backbone interact. energy: -0.489 local terms energy: -351.505720 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -74.370 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -100.959 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1179.460778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.460778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.860778 (E_RNA) where: Base-Base interactions energy: -704.229 where: short stacking energy: -293.539 Base-Backbone interact. energy: -0.927 local terms energy: -326.704295 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -69.045 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -83.617 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1086.648250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.648250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.448250 (E_RNA) where: Base-Base interactions energy: -629.848 where: short stacking energy: -267.878 Base-Backbone interact. energy: -0.505 local terms energy: -305.095521 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -71.590 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -971.685825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.685825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.085825 (E_RNA) where: Base-Base interactions energy: -532.891 where: short stacking energy: -257.550 Base-Backbone interact. energy: -1.010 local terms energy: -290.184586 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -58.185 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: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -924.195125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.195125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.195125 (E_RNA) where: Base-Base interactions energy: -495.075 where: short stacking energy: -197.920 Base-Backbone interact. energy: -0.923 local terms energy: -284.197183 where: bonds (distance) C4'-P energy: -66.238 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -51.801 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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -916.016694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.016694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.816694 (E_RNA) where: Base-Base interactions energy: -513.297 where: short stacking energy: -201.599 Base-Backbone interact. energy: -2.001 local terms energy: -276.518848 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -45.698 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -835.944893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.944893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.544893 (E_RNA) where: Base-Base interactions energy: -449.381 where: short stacking energy: -187.885 Base-Backbone interact. energy: -0.837 local terms energy: -245.326293 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -35.550 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1318.884629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.884629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.684629 (E_RNA) where: Base-Base interactions energy: -793.967 where: short stacking energy: -351.314 Base-Backbone interact. energy: 0.237 local terms energy: -373.954747 where: bonds (distance) C4'-P energy: -66.345 bonds (distance) P-C4' energy: -73.308 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -106.128 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1296.903183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.903183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.703183 (E_RNA) where: Base-Base interactions energy: -779.291 where: short stacking energy: -343.440 Base-Backbone interact. energy: -1.775 local terms energy: -364.636929 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -78.370 flat angles C4'-P-C4' energy: -80.842 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -104.243 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: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1301.737882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.737882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.337882 (E_RNA) where: Base-Base interactions energy: -786.680 where: short stacking energy: -354.819 Base-Backbone interact. energy: -1.001 local terms energy: -364.657544 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -78.981 flat angles C4'-P-C4' energy: -77.139 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -109.568 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: 122 Temperature: 1.050000 Total energy: -1202.790885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.790885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.790885 (E_RNA) where: Base-Base interactions energy: -714.275 where: short stacking energy: -308.067 Base-Backbone interact. energy: -0.527 local terms energy: -343.988480 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -69.727 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -91.465 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1152.982379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.982379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.582379 (E_RNA) where: Base-Base interactions energy: -679.713 where: short stacking energy: -287.242 Base-Backbone interact. energy: -1.667 local terms energy: -322.202310 where: bonds (distance) C4'-P energy: -63.862 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -71.445 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -87.737 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1096.303976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.303976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.903976 (E_RNA) where: Base-Base interactions energy: -645.027 where: short stacking energy: -295.858 Base-Backbone interact. energy: -2.168 local terms energy: -308.708658 where: bonds (distance) C4'-P energy: -62.120 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -71.587 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -83.085 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -984.405205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.405205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.205205 (E_RNA) where: Base-Base interactions energy: -538.557 where: short stacking energy: -260.345 Base-Backbone interact. energy: -1.336 local terms energy: -293.312784 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -63.775 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -915.086364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.086364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.486364 (E_RNA) where: Base-Base interactions energy: -531.285 where: short stacking energy: -234.696 Base-Backbone interact. energy: 1.097 local terms energy: -237.298517 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -46.498 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: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -909.529429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.529429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.929429 (E_RNA) where: Base-Base interactions energy: -516.367 where: short stacking energy: -199.660 Base-Backbone interact. energy: 2.679 local terms energy: -257.242070 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -43.126 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -863.251358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.251358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.051358 (E_RNA) where: Base-Base interactions energy: -456.867 where: short stacking energy: -202.568 Base-Backbone interact. energy: 1.503 local terms energy: -256.687316 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -46.310 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1328.439409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.439409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.239409 (E_RNA) where: Base-Base interactions energy: -808.693 where: short stacking energy: -355.097 Base-Backbone interact. energy: -1.602 local terms energy: -366.945042 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -73.990 flat angles C4'-P-C4' energy: -74.740 flat angles P-C4'-P energy: -53.659 tors. eta vs tors. theta energy: -106.911 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: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1340.436040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.436040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.636040 (E_RNA) where: Base-Base interactions energy: -810.549 where: short stacking energy: -339.423 Base-Backbone interact. energy: -0.482 local terms energy: -383.605602 where: bonds (distance) C4'-P energy: -67.243 bonds (distance) P-C4' energy: -77.131 flat angles C4'-P-C4' energy: -74.199 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -107.583 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1292.715202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.715202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.315202 (E_RNA) where: Base-Base interactions energy: -797.573 where: short stacking energy: -334.853 Base-Backbone interact. energy: -0.388 local terms energy: -345.354615 where: bonds (distance) C4'-P energy: -69.615 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -71.114 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -94.012 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: 123 Temperature: 1.050000 Total energy: -1175.017643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.017643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.217643 (E_RNA) where: Base-Base interactions energy: -709.580 where: short stacking energy: -312.399 Base-Backbone interact. energy: -0.388 local terms energy: -319.250084 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -68.654 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -89.178 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1108.889724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.889724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.489724 (E_RNA) where: Base-Base interactions energy: -636.354 where: short stacking energy: -284.629 Base-Backbone interact. energy: 3.205 local terms energy: -326.340152 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -86.118 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1068.789508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.789508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.589508 (E_RNA) where: Base-Base interactions energy: -596.373 where: short stacking energy: -274.306 Base-Backbone interact. energy: -0.475 local terms energy: -320.741371 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -73.010 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -77.913 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -978.855538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.855538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.455538 (E_RNA) where: Base-Base interactions energy: -562.953 where: short stacking energy: -270.970 Base-Backbone interact. energy: 2.353 local terms energy: -268.855250 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -68.116 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -954.273945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.273945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.473945 (E_RNA) where: Base-Base interactions energy: -546.195 where: short stacking energy: -241.000 Base-Backbone interact. energy: -0.360 local terms energy: -261.919280 where: bonds (distance) C4'-P energy: -58.961 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -51.641 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -886.837371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.837371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.037371 (E_RNA) where: Base-Base interactions energy: -475.015 where: short stacking energy: -215.346 Base-Backbone interact. energy: -0.868 local terms energy: -265.154422 where: bonds (distance) C4'-P energy: -60.996 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -46.768 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -888.095121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.095121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.295121 (E_RNA) where: Base-Base interactions energy: -471.294 where: short stacking energy: -194.339 Base-Backbone interact. energy: -1.951 local terms energy: -269.050329 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -72.243 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -46.824 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1324.274080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.274080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.474080 (E_RNA) where: Base-Base interactions energy: -801.477 where: short stacking energy: -356.935 Base-Backbone interact. energy: 1.305 local terms energy: -378.302454 where: bonds (distance) C4'-P energy: -76.015 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -103.489 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1344.961878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.961878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.761878 (E_RNA) where: Base-Base interactions energy: -807.159 where: short stacking energy: -357.797 Base-Backbone interact. energy: -0.901 local terms energy: -385.701671 where: bonds (distance) C4'-P energy: -75.979 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -116.456 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: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1260.784360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.784360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.584360 (E_RNA) where: Base-Base interactions energy: -750.722 where: short stacking energy: -317.035 Base-Backbone interact. energy: -0.393 local terms energy: -358.468929 where: bonds (distance) C4'-P energy: -68.902 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -76.542 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -93.762 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1208.183082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.183082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.983082 (E_RNA) where: Base-Base interactions energy: -706.737 where: short stacking energy: -328.881 Base-Backbone interact. energy: -0.045 local terms energy: -350.201292 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -68.485 flat angles P-C4'-P energy: -54.327 tors. eta vs tors. theta energy: -95.889 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1071.245448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.245448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.845448 (E_RNA) where: Base-Base interactions energy: -618.284 where: short stacking energy: -261.225 Base-Backbone interact. energy: -1.770 local terms energy: -301.791460 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -76.492 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1061.759646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.759646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.359646 (E_RNA) where: Base-Base interactions energy: -627.718 where: short stacking energy: -255.265 Base-Backbone interact. energy: -2.300 local terms energy: -282.341469 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -68.053 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -62.470 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1002.446573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.446573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.846573 (E_RNA) where: Base-Base interactions energy: -571.207 where: short stacking energy: -258.015 Base-Backbone interact. energy: -1.484 local terms energy: -282.155580 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -66.647 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -945.555087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.555087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.155087 (E_RNA) where: Base-Base interactions energy: -530.087 where: short stacking energy: -234.877 Base-Backbone interact. energy: -0.762 local terms energy: -265.305887 where: bonds (distance) C4'-P energy: -65.560 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -55.889 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -897.712351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.712351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.312351 (E_RNA) where: Base-Base interactions energy: -485.449 where: short stacking energy: -211.271 Base-Backbone interact. energy: -3.138 local terms energy: -259.726175 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -49.263 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -882.710403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.710403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.310403 (E_RNA) where: Base-Base interactions energy: -471.808 where: short stacking energy: -193.760 Base-Backbone interact. energy: -1.455 local terms energy: -260.048189 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -51.745 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1312.106263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.106263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.706263 (E_RNA) where: Base-Base interactions energy: -792.389 where: short stacking energy: -342.614 Base-Backbone interact. energy: -3.481 local terms energy: -366.836059 where: bonds (distance) C4'-P energy: -71.569 bonds (distance) P-C4' energy: -69.789 flat angles C4'-P-C4' energy: -77.449 flat angles P-C4'-P energy: -50.839 tors. eta vs tors. theta energy: -97.189 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: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1352.386178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.386178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.986178 (E_RNA) where: Base-Base interactions energy: -817.501 where: short stacking energy: -355.418 Base-Backbone interact. energy: 0.188 local terms energy: -385.672853 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -71.846 flat angles C4'-P-C4' energy: -83.132 flat angles P-C4'-P energy: -63.634 tors. eta vs tors. theta energy: -105.563 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1286.974866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.974866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.574866 (E_RNA) where: Base-Base interactions energy: -793.380 where: short stacking energy: -333.630 Base-Backbone interact. energy: 0.134 local terms energy: -344.329281 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -62.656 flat angles C4'-P-C4' energy: -74.185 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -99.282 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: 125 Temperature: 1.050000 Total energy: -1198.915642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.915642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.515642 (E_RNA) where: Base-Base interactions energy: -690.254 where: short stacking energy: -311.366 Base-Backbone interact. energy: -1.553 local terms energy: -357.708966 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -77.836 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -101.618 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: 125 Temperature: 1.100000 Total energy: -1118.399171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.399171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.799171 (E_RNA) where: Base-Base interactions energy: -660.581 where: short stacking energy: -302.743 Base-Backbone interact. energy: -0.586 local terms energy: -309.631812 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -70.054 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -81.377 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1086.604593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.604593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.604593 (E_RNA) where: Base-Base interactions energy: -650.513 where: short stacking energy: -275.374 Base-Backbone interact. energy: -0.702 local terms energy: -291.389109 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -72.832 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: 125 Temperature: 1.200000 Total energy: -987.126430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.126430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.926430 (E_RNA) where: Base-Base interactions energy: -530.350 where: short stacking energy: -240.836 Base-Backbone interact. energy: -1.277 local terms energy: -304.299039 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -74.314 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -58.078 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -907.347042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.347042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.947042 (E_RNA) where: Base-Base interactions energy: -488.388 where: short stacking energy: -207.749 Base-Backbone interact. energy: -1.398 local terms energy: -268.160906 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -66.283 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -46.368 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -892.305992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.305992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.905992 (E_RNA) where: Base-Base interactions energy: -488.879 where: short stacking energy: -220.588 Base-Backbone interact. energy: -2.189 local terms energy: -251.837763 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -58.647 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -51.769 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -871.112941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.112941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.512941 (E_RNA) where: Base-Base interactions energy: -451.180 where: short stacking energy: -200.939 Base-Backbone interact. energy: -0.972 local terms energy: -271.360949 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -48.123 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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1361.487519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.487519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.287519 (E_RNA) where: Base-Base interactions energy: -828.186 where: short stacking energy: -359.042 Base-Backbone interact. energy: -1.325 local terms energy: -380.777079 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -68.744 flat angles C4'-P-C4' energy: -79.751 flat angles P-C4'-P energy: -57.806 tors. eta vs tors. theta energy: -109.325 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: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1323.891289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.891289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.691289 (E_RNA) where: Base-Base interactions energy: -784.884 where: short stacking energy: -348.333 Base-Backbone interact. energy: -2.042 local terms energy: -385.764462 where: bonds (distance) C4'-P energy: -72.823 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -76.660 flat angles P-C4'-P energy: -59.874 tors. eta vs tors. theta energy: -108.396 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: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1287.263335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.263335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.463335 (E_RNA) where: Base-Base interactions energy: -784.110 where: short stacking energy: -322.516 Base-Backbone interact. energy: -1.716 local terms energy: -355.637168 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -98.188 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1187.052638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.052638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.652638 (E_RNA) where: Base-Base interactions energy: -693.516 where: short stacking energy: -320.554 Base-Backbone interact. energy: -1.070 local terms energy: -343.066719 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -64.861 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -105.172 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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1114.831715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.831715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.431715 (E_RNA) where: Base-Base interactions energy: -657.938 where: short stacking energy: -289.303 Base-Backbone interact. energy: -2.249 local terms energy: -305.245037 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -67.901 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -74.981 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1054.054546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.054546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.654546 (E_RNA) where: Base-Base interactions energy: -640.055 where: short stacking energy: -273.758 Base-Backbone interact. energy: -1.222 local terms energy: -263.377191 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -70.867 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -985.162664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.162664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.562664 (E_RNA) where: Base-Base interactions energy: -559.901 where: short stacking energy: -232.967 Base-Backbone interact. energy: -0.285 local terms energy: -277.376673 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -57.802 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -924.137661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.137661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.737661 (E_RNA) where: Base-Base interactions energy: -484.475 where: short stacking energy: -212.421 Base-Backbone interact. energy: -0.584 local terms energy: -289.679030 where: bonds (distance) C4'-P energy: -65.584 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -49.401 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -908.895686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.895686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.495686 (E_RNA) where: Base-Base interactions energy: -505.857 where: short stacking energy: -221.825 Base-Backbone interact. energy: -1.410 local terms energy: -261.228958 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -71.041 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -50.569 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -905.445228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.445228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.045228 (E_RNA) where: Base-Base interactions energy: -507.726 where: short stacking energy: -229.315 Base-Backbone interact. energy: -0.211 local terms energy: -248.108083 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -56.309 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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1369.327197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.327197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.127197 (E_RNA) where: Base-Base interactions energy: -842.125 where: short stacking energy: -376.805 Base-Backbone interact. energy: 0.432 local terms energy: -376.434755 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -75.972 flat angles C4'-P-C4' energy: -84.371 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -114.207 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1304.375772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.375772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.175772 (E_RNA) where: Base-Base interactions energy: -793.505 where: short stacking energy: -349.283 Base-Backbone interact. energy: -1.063 local terms energy: -358.607972 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -84.914 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -107.315 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1305.646952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.646952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.246952 (E_RNA) where: Base-Base interactions energy: -807.680 where: short stacking energy: -323.366 Base-Backbone interact. energy: 0.290 local terms energy: -348.856532 where: bonds (distance) C4'-P energy: -62.609 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -104.173 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: 127 Temperature: 1.050000 Total energy: -1165.878833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.878833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.678833 (E_RNA) where: Base-Base interactions energy: -679.961 where: short stacking energy: -308.851 Base-Backbone interact. energy: -1.215 local terms energy: -333.502107 where: bonds (distance) C4'-P energy: -63.147 bonds (distance) P-C4' energy: -62.688 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -92.997 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1134.265678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.265678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.665678 (E_RNA) where: Base-Base interactions energy: -687.607 where: short stacking energy: -281.221 Base-Backbone interact. energy: 0.249 local terms energy: -299.308440 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -76.516 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1034.147276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.147276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.747276 (E_RNA) where: Base-Base interactions energy: -602.485 where: short stacking energy: -247.417 Base-Backbone interact. energy: -1.799 local terms energy: -280.463052 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -53.423 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1002.495531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.495531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.095531 (E_RNA) where: Base-Base interactions energy: -581.751 where: short stacking energy: -258.290 Base-Backbone interact. energy: 2.262 local terms energy: -273.606155 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -63.183 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: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -922.737828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.737828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.137828 (E_RNA) where: Base-Base interactions energy: -512.477 where: short stacking energy: -229.714 Base-Backbone interact. energy: 0.049 local terms energy: -262.709915 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -66.859 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -55.036 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: 127 Temperature: 1.300000 Total energy: -891.734034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.734034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.334034 (E_RNA) where: Base-Base interactions energy: -491.689 where: short stacking energy: -207.914 Base-Backbone interact. energy: -1.589 local terms energy: -249.056146 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -51.811 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: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -879.828381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.828381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.428381 (E_RNA) where: Base-Base interactions energy: -480.418 where: short stacking energy: -206.401 Base-Backbone interact. energy: 3.213 local terms energy: -253.223740 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -50.494 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1362.233127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.233127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.033127 (E_RNA) where: Base-Base interactions energy: -850.520 where: short stacking energy: -354.449 Base-Backbone interact. energy: -0.635 local terms energy: -359.878877 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -78.790 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -104.181 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1304.055238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.055238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.855238 (E_RNA) where: Base-Base interactions energy: -794.650 where: short stacking energy: -343.653 Base-Backbone interact. energy: -1.229 local terms energy: -356.975354 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -77.034 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -107.818 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1277.731233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.731233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.331233 (E_RNA) where: Base-Base interactions energy: -765.026 where: short stacking energy: -337.187 Base-Backbone interact. energy: -1.423 local terms energy: -361.881556 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -67.362 flat angles C4'-P-C4' energy: -83.943 flat angles P-C4'-P energy: -51.671 tors. eta vs tors. theta energy: -95.815 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: 128 Temperature: 1.050000 Total energy: -1194.557631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.557631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.157631 (E_RNA) where: Base-Base interactions energy: -698.448 where: short stacking energy: -295.055 Base-Backbone interact. energy: 6.941 local terms energy: -353.650893 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -67.379 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -96.367 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1173.000977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.000977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.800977 (E_RNA) where: Base-Base interactions energy: -711.604 where: short stacking energy: -259.934 Base-Backbone interact. energy: 0.593 local terms energy: -310.789894 where: bonds (distance) C4'-P energy: -59.471 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -74.562 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -69.943 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1058.362544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.362544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.162544 (E_RNA) where: Base-Base interactions energy: -617.290 where: short stacking energy: -260.668 Base-Backbone interact. energy: 0.926 local terms energy: -290.798944 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -72.394 flat angles C4'-P-C4' energy: -72.491 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -56.793 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: 128 Temperature: 1.200000 Total energy: -997.477140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.477140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.677140 (E_RNA) where: Base-Base interactions energy: -569.473 where: short stacking energy: -238.595 Base-Backbone interact. energy: -1.340 local terms energy: -280.863624 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -57.317 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -937.025622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.025622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.425622 (E_RNA) where: Base-Base interactions energy: -520.470 where: short stacking energy: -229.978 Base-Backbone interact. energy: 0.351 local terms energy: -269.307338 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -55.184 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: 128 Temperature: 1.300000 Total energy: -934.619593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.619593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.019593 (E_RNA) where: Base-Base interactions energy: -504.814 where: short stacking energy: -217.168 Base-Backbone interact. energy: -0.701 local terms energy: -281.504552 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -61.267 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -869.135496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.135496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.935496 (E_RNA) where: Base-Base interactions energy: -487.093 where: short stacking energy: -206.469 Base-Backbone interact. energy: 0.782 local terms energy: -240.624008 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -44.108 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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1364.945568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.945568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.545568 (E_RNA) where: Base-Base interactions energy: -847.034 where: short stacking energy: -334.192 Base-Backbone interact. energy: -0.160 local terms energy: -368.351965 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -75.935 flat angles P-C4'-P energy: -54.635 tors. eta vs tors. theta energy: -101.041 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1295.143261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.143261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.743261 (E_RNA) where: Base-Base interactions energy: -808.515 where: short stacking energy: -344.922 Base-Backbone interact. energy: -0.899 local terms energy: -336.329673 where: bonds (distance) C4'-P energy: -68.647 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -99.647 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: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1291.920160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.920160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.120160 (E_RNA) where: Base-Base interactions energy: -771.951 where: short stacking energy: -350.320 Base-Backbone interact. energy: -1.035 local terms energy: -373.133983 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -86.970 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -106.903 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: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1179.226867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.226867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.626867 (E_RNA) where: Base-Base interactions energy: -684.523 where: short stacking energy: -325.042 Base-Backbone interact. energy: -0.823 local terms energy: -346.280871 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -73.611 flat angles P-C4'-P energy: -52.230 tors. eta vs tors. theta energy: -96.306 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1166.677026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.677026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.077026 (E_RNA) where: Base-Base interactions energy: -709.773 where: short stacking energy: -296.917 Base-Backbone interact. energy: 3.342 local terms energy: -312.646485 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -67.863 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -77.696 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1045.989903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.989903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.989903 (E_RNA) where: Base-Base interactions energy: -591.497 where: short stacking energy: -242.501 Base-Backbone interact. energy: -0.430 local terms energy: -310.062617 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -61.810 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: 129 Temperature: 1.200000 Total energy: -1001.700491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.700491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.100491 (E_RNA) where: Base-Base interactions energy: -567.366 where: short stacking energy: -242.838 Base-Backbone interact. energy: -0.700 local terms energy: -286.034821 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -65.455 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -958.309293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.309293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.709293 (E_RNA) where: Base-Base interactions energy: -501.755 where: short stacking energy: -239.633 Base-Backbone interact. energy: -0.956 local terms energy: -307.997588 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -60.703 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: 129 Temperature: 1.300000 Total energy: -874.842109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.842109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.042109 (E_RNA) where: Base-Base interactions energy: -478.215 where: short stacking energy: -198.210 Base-Backbone interact. energy: 0.021 local terms energy: -250.848718 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -48.564 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -886.529661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.529661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.929661 (E_RNA) where: Base-Base interactions energy: -490.510 where: short stacking energy: -191.061 Base-Backbone interact. energy: 0.753 local terms energy: -249.173299 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -42.871 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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1395.949370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.949370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.549370 (E_RNA) where: Base-Base interactions energy: -845.329 where: short stacking energy: -378.284 Base-Backbone interact. energy: -1.336 local terms energy: -399.884050 where: bonds (distance) C4'-P energy: -71.088 bonds (distance) P-C4' energy: -76.474 flat angles C4'-P-C4' energy: -87.603 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -118.820 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: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1302.682508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.682508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.482508 (E_RNA) where: Base-Base interactions energy: -802.760 where: short stacking energy: -346.060 Base-Backbone interact. energy: 0.443 local terms energy: -349.165998 where: bonds (distance) C4'-P energy: -67.417 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -76.032 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -98.408 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: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1248.131292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.131292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.731292 (E_RNA) where: Base-Base interactions energy: -749.323 where: short stacking energy: -331.372 Base-Backbone interact. energy: -1.221 local terms energy: -348.187311 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -71.494 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -99.731 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: 130 Temperature: 1.050000 Total energy: -1174.304986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.304986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.104986 (E_RNA) where: Base-Base interactions energy: -677.064 where: short stacking energy: -312.041 Base-Backbone interact. energy: -0.281 local terms energy: -345.760078 where: bonds (distance) C4'-P energy: -67.555 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -66.302 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -96.305 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: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1116.678298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.678298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.478298 (E_RNA) where: Base-Base interactions energy: -671.634 where: short stacking energy: -278.688 Base-Backbone interact. energy: 1.865 local terms energy: -295.709246 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -66.513 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -76.438 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1048.092685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.092685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.492685 (E_RNA) where: Base-Base interactions energy: -602.128 where: short stacking energy: -257.278 Base-Backbone interact. energy: -1.274 local terms energy: -297.090182 where: bonds (distance) C4'-P energy: -69.570 bonds (distance) P-C4' energy: -62.910 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -56.447 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -984.151093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.151093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.551093 (E_RNA) where: Base-Base interactions energy: -570.233 where: short stacking energy: -243.878 Base-Backbone interact. energy: -1.462 local terms energy: -264.856469 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -60.345 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -969.749249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.749249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.549249 (E_RNA) where: Base-Base interactions energy: -530.671 where: short stacking energy: -232.138 Base-Backbone interact. energy: -0.397 local terms energy: -287.481615 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -64.344 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: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -942.158275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.158275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.558275 (E_RNA) where: Base-Base interactions energy: -517.626 where: short stacking energy: -234.960 Base-Backbone interact. energy: -1.413 local terms energy: -275.519796 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -60.989 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: 130 Temperature: 1.350000 Total energy: -857.445436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.445436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.245436 (E_RNA) where: Base-Base interactions energy: -456.539 where: short stacking energy: -208.805 Base-Backbone interact. energy: 0.744 local terms energy: -250.450118 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -48.291 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1387.823948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.823948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.623948 (E_RNA) where: Base-Base interactions energy: -851.951 where: short stacking energy: -355.251 Base-Backbone interact. energy: -1.188 local terms energy: -383.485820 where: bonds (distance) C4'-P energy: -73.068 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -73.552 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -116.480 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1270.290114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.290114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.890114 (E_RNA) where: Base-Base interactions energy: -754.783 where: short stacking energy: -318.845 Base-Backbone interact. energy: -0.445 local terms energy: -365.662216 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -66.998 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -96.042 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1274.343565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.343565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.543565 (E_RNA) where: Base-Base interactions energy: -775.936 where: short stacking energy: -326.189 Base-Backbone interact. energy: -0.753 local terms energy: -351.854910 where: bonds (distance) C4'-P energy: -74.353 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -69.618 flat angles P-C4'-P energy: -48.796 tors. eta vs tors. theta energy: -102.475 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1190.204403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.204403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.604403 (E_RNA) where: Base-Base interactions energy: -699.363 where: short stacking energy: -313.801 Base-Backbone interact. energy: -1.780 local terms energy: -341.461077 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -78.102 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -89.649 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: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1120.162465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.162465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.362465 (E_RNA) where: Base-Base interactions energy: -673.398 where: short stacking energy: -257.037 Base-Backbone interact. energy: -2.584 local terms energy: -298.380951 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -71.374 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -58.811 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1041.345663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.345663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.745663 (E_RNA) where: Base-Base interactions energy: -611.125 where: short stacking energy: -264.882 Base-Backbone interact. energy: 0.891 local terms energy: -283.511395 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -58.848 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1031.450788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.450788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.850788 (E_RNA) where: Base-Base interactions energy: -581.875 where: short stacking energy: -259.312 Base-Backbone interact. energy: -1.146 local terms energy: -300.829970 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -51.065 tors. eta vs tors. theta energy: -66.732 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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -927.682032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.682032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.882032 (E_RNA) where: Base-Base interactions energy: -495.915 where: short stacking energy: -233.736 Base-Backbone interact. energy: -0.367 local terms energy: -285.600448 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -65.744 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -914.165729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.165729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.165729 (E_RNA) where: Base-Base interactions energy: -500.881 where: short stacking energy: -213.468 Base-Backbone interact. energy: -1.233 local terms energy: -268.051366 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -57.927 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -866.691139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.691139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.691139 (E_RNA) where: Base-Base interactions energy: -456.431 where: short stacking energy: -196.928 Base-Backbone interact. energy: -0.615 local terms energy: -265.644645 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -54.215 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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1399.593835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.593835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.393835 (E_RNA) where: Base-Base interactions energy: -842.725 where: short stacking energy: -368.371 Base-Backbone interact. energy: -1.147 local terms energy: -404.521099 where: bonds (distance) C4'-P energy: -75.352 bonds (distance) P-C4' energy: -73.935 flat angles C4'-P-C4' energy: -74.445 flat angles P-C4'-P energy: -60.992 tors. eta vs tors. theta energy: -119.797 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1292.582187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.582187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.182187 (E_RNA) where: Base-Base interactions energy: -773.608 where: short stacking energy: -336.208 Base-Backbone interact. energy: -0.323 local terms energy: -369.251042 where: bonds (distance) C4'-P energy: -72.833 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -75.002 flat angles P-C4'-P energy: -56.733 tors. eta vs tors. theta energy: -102.501 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: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1289.254506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.254506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.854506 (E_RNA) where: Base-Base interactions energy: -790.713 where: short stacking energy: -321.376 Base-Backbone interact. energy: 0.707 local terms energy: -349.848673 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -94.423 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: 132 Temperature: 1.050000 Total energy: -1172.441852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.441852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.041852 (E_RNA) where: Base-Base interactions energy: -690.411 where: short stacking energy: -286.029 Base-Backbone interact. energy: 0.345 local terms energy: -332.975678 where: bonds (distance) C4'-P energy: -68.981 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: -85.550 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1132.623965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.623965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.023965 (E_RNA) where: Base-Base interactions energy: -676.055 where: short stacking energy: -271.779 Base-Backbone interact. energy: 3.413 local terms energy: -312.381377 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -66.332 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -68.330 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: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1100.047181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.047181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.447181 (E_RNA) where: Base-Base interactions energy: -626.060 where: short stacking energy: -285.905 Base-Backbone interact. energy: -2.967 local terms energy: -323.420424 where: bonds (distance) C4'-P energy: -60.087 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -71.426 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -81.168 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: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1008.579222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.579222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.579222 (E_RNA) where: Base-Base interactions energy: -580.978 where: short stacking energy: -238.498 Base-Backbone interact. energy: -1.061 local terms energy: -282.540407 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -64.661 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -924.418032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.418032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.018032 (E_RNA) where: Base-Base interactions energy: -518.889 where: short stacking energy: -229.535 Base-Backbone interact. energy: -0.865 local terms energy: -255.263267 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -60.744 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -948.471880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.471880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.271880 (E_RNA) where: Base-Base interactions energy: -524.443 where: short stacking energy: -222.516 Base-Backbone interact. energy: -1.245 local terms energy: -271.583838 where: bonds (distance) C4'-P energy: -67.541 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -60.888 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: 132 Temperature: 1.350000 Total energy: -859.050115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.050115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.250115 (E_RNA) where: Base-Base interactions energy: -461.670 where: short stacking energy: -202.922 Base-Backbone interact. energy: -1.097 local terms energy: -250.482434 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -63.910 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -49.262 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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1387.785776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.785776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.185776 (E_RNA) where: Base-Base interactions energy: -838.837 where: short stacking energy: -371.300 Base-Backbone interact. energy: 0.615 local terms energy: -401.963986 where: bonds (distance) C4'-P energy: -73.771 bonds (distance) P-C4' energy: -75.524 flat angles C4'-P-C4' energy: -82.891 flat angles P-C4'-P energy: -51.257 tors. eta vs tors. theta energy: -118.521 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1293.105550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.105550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.705550 (E_RNA) where: Base-Base interactions energy: -780.074 where: short stacking energy: -336.277 Base-Backbone interact. energy: -0.356 local terms energy: -363.276116 where: bonds (distance) C4'-P energy: -71.113 bonds (distance) P-C4' energy: -69.712 flat angles C4'-P-C4' energy: -72.350 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -97.037 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1260.903639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.903639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.503639 (E_RNA) where: Base-Base interactions energy: -746.337 where: short stacking energy: -352.305 Base-Backbone interact. energy: -2.313 local terms energy: -362.853116 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -68.231 flat angles C4'-P-C4' energy: -80.289 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -105.200 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: 133 Temperature: 1.050000 Total energy: -1180.426784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.426784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.226784 (E_RNA) where: Base-Base interactions energy: -694.633 where: short stacking energy: -303.129 Base-Backbone interact. energy: 3.824 local terms energy: -338.417995 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -69.652 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -85.402 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: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1115.181997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.181997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.581997 (E_RNA) where: Base-Base interactions energy: -660.636 where: short stacking energy: -275.259 Base-Backbone interact. energy: -0.759 local terms energy: -306.187203 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -62.727 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1027.646094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.646094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.046094 (E_RNA) where: Base-Base interactions energy: -589.787 where: short stacking energy: -262.733 Base-Backbone interact. energy: 1.686 local terms energy: -291.944949 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -61.778 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: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1042.529508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.529508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.329508 (E_RNA) where: Base-Base interactions energy: -601.350 where: short stacking energy: -248.750 Base-Backbone interact. energy: 1.186 local terms energy: -291.166368 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -65.465 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -58.530 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -953.710522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.710522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.110522 (E_RNA) where: Base-Base interactions energy: -522.646 where: short stacking energy: -231.985 Base-Backbone interact. energy: 4.739 local terms energy: -288.202948 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -70.949 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -58.215 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -883.079248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.079248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.679248 (E_RNA) where: Base-Base interactions energy: -482.181 where: short stacking energy: -206.300 Base-Backbone interact. energy: 2.337 local terms energy: -253.835311 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -55.552 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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -861.416384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.416384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.816384 (E_RNA) where: Base-Base interactions energy: -458.109 where: short stacking energy: -195.818 Base-Backbone interact. energy: -2.242 local terms energy: -253.464701 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -41.949 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1383.802155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.802155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.002155 (E_RNA) where: Base-Base interactions energy: -843.084 where: short stacking energy: -372.632 Base-Backbone interact. energy: -0.954 local terms energy: -393.964219 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -76.061 flat angles C4'-P-C4' energy: -78.455 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -113.857 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: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1287.351638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.351638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.951638 (E_RNA) where: Base-Base interactions energy: -782.039 where: short stacking energy: -348.185 Base-Backbone interact. energy: 0.288 local terms energy: -356.200847 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -81.566 flat angles P-C4'-P energy: -57.769 tors. eta vs tors. theta energy: -95.738 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1270.053833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.053833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.653833 (E_RNA) where: Base-Base interactions energy: -763.835 where: short stacking energy: -347.150 Base-Backbone interact. energy: -1.199 local terms energy: -355.619975 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -79.973 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -106.429 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: 134 Temperature: 1.050000 Total energy: -1207.566260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.566260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.366260 (E_RNA) where: Base-Base interactions energy: -709.878 where: short stacking energy: -323.998 Base-Backbone interact. energy: -0.311 local terms energy: -346.177194 where: bonds (distance) C4'-P energy: -61.418 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -83.836 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -88.530 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1117.248416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.248416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.848416 (E_RNA) where: Base-Base interactions energy: -655.382 where: short stacking energy: -274.459 Base-Backbone interact. energy: -0.295 local terms energy: -312.171184 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -70.910 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -71.400 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1029.072132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.072132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.272132 (E_RNA) where: Base-Base interactions energy: -598.603 where: short stacking energy: -266.381 Base-Backbone interact. energy: -0.079 local terms energy: -284.590675 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -64.349 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -71.897 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1024.045429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.045429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.645429 (E_RNA) where: Base-Base interactions energy: -577.744 where: short stacking energy: -244.080 Base-Backbone interact. energy: -1.013 local terms energy: -295.888144 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -66.458 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -936.850493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.850493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.850493 (E_RNA) where: Base-Base interactions energy: -514.655 where: short stacking energy: -224.381 Base-Backbone interact. energy: -0.983 local terms energy: -277.213068 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -59.824 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -898.373018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.373018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.373018 (E_RNA) where: Base-Base interactions energy: -493.166 where: short stacking energy: -216.283 Base-Backbone interact. energy: -1.368 local terms energy: -259.839045 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -51.298 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: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -876.579681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.579681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.579681 (E_RNA) where: Base-Base interactions energy: -510.966 where: short stacking energy: -241.251 Base-Backbone interact. energy: -0.119 local terms energy: -221.495002 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -44.209 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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1377.844717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.844717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.644717 (E_RNA) where: Base-Base interactions energy: -820.108 where: short stacking energy: -370.783 Base-Backbone interact. energy: -0.705 local terms energy: -405.831782 where: bonds (distance) C4'-P energy: -74.562 bonds (distance) P-C4' energy: -78.573 flat angles C4'-P-C4' energy: -83.153 flat angles P-C4'-P energy: -54.435 tors. eta vs tors. theta energy: -115.109 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1272.848710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.848710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.648710 (E_RNA) where: Base-Base interactions energy: -756.698 where: short stacking energy: -321.516 Base-Backbone interact. energy: -0.938 local terms energy: -364.013000 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -70.116 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -93.357 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1266.980943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.980943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.780943 (E_RNA) where: Base-Base interactions energy: -756.076 where: short stacking energy: -323.715 Base-Backbone interact. energy: -2.331 local terms energy: -357.374173 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -66.616 flat angles C4'-P-C4' energy: -74.740 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -102.466 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: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1209.934704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.934704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.734704 (E_RNA) where: Base-Base interactions energy: -722.091 where: short stacking energy: -317.793 Base-Backbone interact. energy: -0.031 local terms energy: -336.612015 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -98.966 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1131.934783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.934783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.334783 (E_RNA) where: Base-Base interactions energy: -681.513 where: short stacking energy: -308.164 Base-Backbone interact. energy: 0.706 local terms energy: -303.527274 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -71.519 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -76.669 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: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1072.461883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.461883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.861883 (E_RNA) where: Base-Base interactions energy: -618.890 where: short stacking energy: -264.508 Base-Backbone interact. energy: 1.383 local terms energy: -307.354475 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -57.677 flat angles C4'-P-C4' energy: -67.252 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -74.970 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1061.483871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.483871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.883871 (E_RNA) where: Base-Base interactions energy: -610.203 where: short stacking energy: -266.233 Base-Backbone interact. energy: -0.091 local terms energy: -303.590397 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -79.300 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -914.734265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.734265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.534265 (E_RNA) where: Base-Base interactions energy: -497.910 where: short stacking energy: -236.295 Base-Backbone interact. energy: -0.524 local terms energy: -265.100229 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -53.058 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -900.854898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.854898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.454898 (E_RNA) where: Base-Base interactions energy: -498.713 where: short stacking energy: -229.483 Base-Backbone interact. energy: -0.803 local terms energy: -251.938837 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -52.856 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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -878.975906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.975906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.975906 (E_RNA) where: Base-Base interactions energy: -466.351 where: short stacking energy: -207.715 Base-Backbone interact. energy: -1.093 local terms energy: -267.532224 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -46.865 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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1384.766770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.766770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.166770 (E_RNA) where: Base-Base interactions energy: -850.933 where: short stacking energy: -358.085 Base-Backbone interact. energy: -1.123 local terms energy: -385.110880 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -71.988 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -49.089 tors. eta vs tors. theta energy: -114.853 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1288.172666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.172666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.772666 (E_RNA) where: Base-Base interactions energy: -763.610 where: short stacking energy: -328.409 Base-Backbone interact. energy: -1.117 local terms energy: -374.045291 where: bonds (distance) C4'-P energy: -81.007 bonds (distance) P-C4' energy: -70.401 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -95.928 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1271.697498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.697498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.497498 (E_RNA) where: Base-Base interactions energy: -779.853 where: short stacking energy: -335.439 Base-Backbone interact. energy: -1.190 local terms energy: -348.454724 where: bonds (distance) C4'-P energy: -66.761 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -100.606 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: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1201.700146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.700146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.300146 (E_RNA) where: Base-Base interactions energy: -711.428 where: short stacking energy: -292.869 Base-Backbone interact. energy: -1.666 local terms energy: -339.205687 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -65.260 flat angles C4'-P-C4' energy: -80.670 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -88.835 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1115.457038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.457038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.057038 (E_RNA) where: Base-Base interactions energy: -644.582 where: short stacking energy: -274.057 Base-Backbone interact. energy: 1.503 local terms energy: -322.977704 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -65.312 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -54.815 tors. eta vs tors. theta energy: -71.154 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1057.706634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.706634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.106634 (E_RNA) where: Base-Base interactions energy: -625.733 where: short stacking energy: -279.484 Base-Backbone interact. energy: -0.304 local terms energy: -284.069277 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -63.470 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -78.188 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: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -994.410571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.410571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.610571 (E_RNA) where: Base-Base interactions energy: -571.347 where: short stacking energy: -250.158 Base-Backbone interact. energy: -0.524 local terms energy: -276.739791 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -73.719 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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1005.153568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.153568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.753568 (E_RNA) where: Base-Base interactions energy: -567.033 where: short stacking energy: -250.921 Base-Backbone interact. energy: -1.807 local terms energy: -286.913418 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -69.048 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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -919.817665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.817665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.217665 (E_RNA) where: Base-Base interactions energy: -501.602 where: short stacking energy: -223.580 Base-Backbone interact. energy: -0.694 local terms energy: -269.921072 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -54.978 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: 136 Temperature: 1.350000 Total energy: -871.482534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.482534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.882534 (E_RNA) where: Base-Base interactions energy: -490.590 where: short stacking energy: -212.534 Base-Backbone interact. energy: 1.012 local terms energy: -234.304873 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -38.880 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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1389.354160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.354160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.954160 (E_RNA) where: Base-Base interactions energy: -856.094 where: short stacking energy: -372.733 Base-Backbone interact. energy: -0.515 local terms energy: -383.344852 where: bonds (distance) C4'-P energy: -66.683 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -77.581 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -119.235 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1277.654553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.654553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.454553 (E_RNA) where: Base-Base interactions energy: -758.875 where: short stacking energy: -317.874 Base-Backbone interact. energy: 0.346 local terms energy: -367.925364 where: bonds (distance) C4'-P energy: -65.283 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -86.783 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -94.157 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1263.806942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.806942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.406942 (E_RNA) where: Base-Base interactions energy: -754.429 where: short stacking energy: -332.185 Base-Backbone interact. energy: -0.696 local terms energy: -359.281341 where: bonds (distance) C4'-P energy: -75.539 bonds (distance) P-C4' energy: -60.537 flat angles C4'-P-C4' energy: -72.163 flat angles P-C4'-P energy: -51.435 tors. eta vs tors. theta energy: -99.607 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: 137 Temperature: 1.050000 Total energy: -1210.786522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.786522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.586522 (E_RNA) where: Base-Base interactions energy: -707.483 where: short stacking energy: -321.243 Base-Backbone interact. energy: -2.219 local terms energy: -349.884063 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -67.942 flat angles C4'-P-C4' energy: -77.106 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -94.125 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: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1147.060945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.060945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.660945 (E_RNA) where: Base-Base interactions energy: -697.527 where: short stacking energy: -293.572 Base-Backbone interact. energy: 4.716 local terms energy: -304.849857 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -72.188 flat angles C4'-P-C4' energy: -70.296 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -74.691 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1062.589634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.589634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.989634 (E_RNA) where: Base-Base interactions energy: -597.245 where: short stacking energy: -249.457 Base-Backbone interact. energy: -2.658 local terms energy: -315.087546 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -56.970 tors. eta vs tors. theta energy: -70.009 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -947.188652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.188652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.788652 (E_RNA) where: Base-Base interactions energy: -553.682 where: short stacking energy: -255.239 Base-Backbone interact. energy: 4.300 local terms energy: -248.406127 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -52.398 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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1002.537832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.537832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.137832 (E_RNA) where: Base-Base interactions energy: -579.783 where: short stacking energy: -231.288 Base-Backbone interact. energy: -0.403 local terms energy: -272.951417 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -63.647 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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -922.793055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.793055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.393055 (E_RNA) where: Base-Base interactions energy: -509.650 where: short stacking energy: -236.079 Base-Backbone interact. energy: -0.225 local terms energy: -263.518302 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -60.217 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: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -849.081443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.081443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.681443 (E_RNA) where: Base-Base interactions energy: -447.939 where: short stacking energy: -180.488 Base-Backbone interact. energy: -0.918 local terms energy: -250.824472 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -43.137 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1387.983967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.983967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.183967 (E_RNA) where: Base-Base interactions energy: -869.517 where: short stacking energy: -367.198 Base-Backbone interact. energy: -0.725 local terms energy: -371.942691 where: bonds (distance) C4'-P energy: -61.497 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -81.349 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -111.582 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1301.358775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.358775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.158775 (E_RNA) where: Base-Base interactions energy: -788.294 where: short stacking energy: -343.794 Base-Backbone interact. energy: -0.986 local terms energy: -360.878445 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -68.416 flat angles C4'-P-C4' energy: -77.501 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -96.571 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: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1256.351748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.351748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.951748 (E_RNA) where: Base-Base interactions energy: -758.413 where: short stacking energy: -301.533 Base-Backbone interact. energy: 2.887 local terms energy: -351.425987 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -76.271 flat angles P-C4'-P energy: -53.385 tors. eta vs tors. theta energy: -85.019 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: 138 Temperature: 1.050000 Total energy: -1213.309453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.309453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.909453 (E_RNA) where: Base-Base interactions energy: -729.379 where: short stacking energy: -312.746 Base-Backbone interact. energy: 4.016 local terms energy: -338.546367 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -73.036 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -87.632 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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1127.946322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.946322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.546322 (E_RNA) where: Base-Base interactions energy: -667.905 where: short stacking energy: -276.737 Base-Backbone interact. energy: 4.827 local terms energy: -315.468854 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -72.907 flat angles C4'-P-C4' energy: -73.809 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -71.149 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: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1051.435531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.435531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.035531 (E_RNA) where: Base-Base interactions energy: -612.622 where: short stacking energy: -262.567 Base-Backbone interact. energy: -0.171 local terms energy: -289.241912 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -66.458 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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1038.301845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.301845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.901845 (E_RNA) where: Base-Base interactions energy: -599.627 where: short stacking energy: -270.917 Base-Backbone interact. energy: -0.366 local terms energy: -297.909637 where: bonds (distance) C4'-P energy: -71.242 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -63.929 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -925.723768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.723768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.523768 (E_RNA) where: Base-Base interactions energy: -509.530 where: short stacking energy: -214.007 Base-Backbone interact. energy: -1.314 local terms energy: -263.679538 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -54.638 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: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -865.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.748042 (E_RNA) where: Base-Base interactions energy: -476.201 where: short stacking energy: -200.957 Base-Backbone interact. energy: 1.183 local terms energy: -246.730671 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -37.210 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -849.718512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.718512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.318512 (E_RNA) where: Base-Base interactions energy: -467.063 where: short stacking energy: -191.565 Base-Backbone interact. energy: -1.588 local terms energy: -231.667311 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -44.727 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1391.874133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.874133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.274133 (E_RNA) where: Base-Base interactions energy: -864.212 where: short stacking energy: -372.317 Base-Backbone interact. energy: -1.923 local terms energy: -378.139056 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -79.138 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -114.946 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1276.572911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.572911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.372911 (E_RNA) where: Base-Base interactions energy: -782.468 where: short stacking energy: -315.752 Base-Backbone interact. energy: -1.416 local terms energy: -341.488544 where: bonds (distance) C4'-P energy: -63.875 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -90.068 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1257.461146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.461146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.061146 (E_RNA) where: Base-Base interactions energy: -768.372 where: short stacking energy: -338.022 Base-Backbone interact. energy: -0.714 local terms energy: -338.975256 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -78.480 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -98.871 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: 139 Temperature: 1.050000 Total energy: -1222.576464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.576464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.176464 (E_RNA) where: Base-Base interactions energy: -740.839 where: short stacking energy: -307.622 Base-Backbone interact. energy: 0.277 local terms energy: -332.614333 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -72.799 flat angles P-C4'-P energy: -50.237 tors. eta vs tors. theta energy: -91.577 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1113.709911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.709911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.509911 (E_RNA) where: Base-Base interactions energy: -651.493 where: short stacking energy: -277.127 Base-Backbone interact. energy: -1.314 local terms energy: -309.703560 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -72.507 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -77.605 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: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1084.069459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.069459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.869459 (E_RNA) where: Base-Base interactions energy: -630.103 where: short stacking energy: -283.905 Base-Backbone interact. energy: -1.258 local terms energy: -301.508663 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -66.337 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -81.439 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1042.894549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.894549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.094549 (E_RNA) where: Base-Base interactions energy: -603.326 where: short stacking energy: -260.832 Base-Backbone interact. energy: -2.516 local terms energy: -291.252517 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -71.410 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -897.917297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.917297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.917297 (E_RNA) where: Base-Base interactions energy: -504.977 where: short stacking energy: -214.840 Base-Backbone interact. energy: -2.360 local terms energy: -246.580723 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -45.136 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -902.418990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.418990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.818990 (E_RNA) where: Base-Base interactions energy: -490.466 where: short stacking energy: -210.272 Base-Backbone interact. energy: -0.619 local terms energy: -263.734467 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -49.557 tors. eta vs tors. theta energy: -37.564 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: 139 Temperature: 1.350000 Total energy: -848.726639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.726639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.926639 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -180.730 Base-Backbone interact. energy: 1.832 local terms energy: -264.407146 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -64.443 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -39.054 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1382.382468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.382468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.782468 (E_RNA) where: Base-Base interactions energy: -849.067 where: short stacking energy: -376.323 Base-Backbone interact. energy: -1.680 local terms energy: -384.035058 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -79.226 flat angles P-C4'-P energy: -58.715 tors. eta vs tors. theta energy: -117.325 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1271.795616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.795616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.595616 (E_RNA) where: Base-Base interactions energy: -784.678 where: short stacking energy: -329.415 Base-Backbone interact. energy: -0.683 local terms energy: -335.234738 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -74.625 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -89.728 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1264.315043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.315043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.115043 (E_RNA) where: Base-Base interactions energy: -761.178 where: short stacking energy: -342.017 Base-Backbone interact. energy: -0.629 local terms energy: -351.307379 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -64.697 flat angles C4'-P-C4' energy: -78.936 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -103.858 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1255.240582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.240582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.840582 (E_RNA) where: Base-Base interactions energy: -754.416 where: short stacking energy: -346.497 Base-Backbone interact. energy: -0.533 local terms energy: -350.892081 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -75.578 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -105.243 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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1100.297042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.297042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.497042 (E_RNA) where: Base-Base interactions energy: -654.516 where: short stacking energy: -306.355 Base-Backbone interact. energy: -1.095 local terms energy: -298.886537 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -79.609 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1040.063288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.063288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.663288 (E_RNA) where: Base-Base interactions energy: -591.240 where: short stacking energy: -253.327 Base-Backbone interact. energy: -0.576 local terms energy: -298.846650 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -66.360 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -68.845 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1022.462258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.462258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.062258 (E_RNA) where: Base-Base interactions energy: -582.284 where: short stacking energy: -246.035 Base-Backbone interact. energy: 0.130 local terms energy: -290.908992 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -65.620 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: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -916.546563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.546563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.746563 (E_RNA) where: Base-Base interactions energy: -488.580 where: short stacking energy: -205.783 Base-Backbone interact. energy: -0.332 local terms energy: -281.834772 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -66.391 flat angles C4'-P-C4' energy: -68.569 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -49.148 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -897.754208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.754208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.554208 (E_RNA) where: Base-Base interactions energy: -488.568 where: short stacking energy: -213.305 Base-Backbone interact. energy: -0.871 local terms energy: -257.114666 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -48.951 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: 140 Temperature: 1.350000 Total energy: -845.105951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.105951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.705951 (E_RNA) where: Base-Base interactions energy: -467.773 where: short stacking energy: -190.277 Base-Backbone interact. energy: -0.960 local terms energy: -235.973069 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -38.179 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1398.769311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.769311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.169311 (E_RNA) where: Base-Base interactions energy: -845.832 where: short stacking energy: -370.883 Base-Backbone interact. energy: -0.510 local terms energy: -404.827237 where: bonds (distance) C4'-P energy: -73.110 bonds (distance) P-C4' energy: -73.336 flat angles C4'-P-C4' energy: -79.270 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -116.695 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1293.764975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.764975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.564975 (E_RNA) where: Base-Base interactions energy: -803.581 where: short stacking energy: -358.988 Base-Backbone interact. energy: -0.705 local terms energy: -338.278147 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -72.437 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -100.359 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1211.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.147018 (E_RNA) where: Base-Base interactions energy: -721.904 where: short stacking energy: -303.972 Base-Backbone interact. energy: -0.438 local terms energy: -337.804975 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -60.715 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -89.950 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1212.750254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.750254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.550254 (E_RNA) where: Base-Base interactions energy: -707.518 where: short stacking energy: -304.865 Base-Backbone interact. energy: -1.832 local terms energy: -352.200288 where: bonds (distance) C4'-P energy: -72.916 bonds (distance) P-C4' energy: -63.677 flat angles C4'-P-C4' energy: -69.021 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -95.285 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1099.414725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.414725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.614725 (E_RNA) where: Base-Base interactions energy: -645.053 where: short stacking energy: -295.562 Base-Backbone interact. energy: -1.224 local terms energy: -307.338395 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -78.098 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1104.326030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.326030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.926030 (E_RNA) where: Base-Base interactions energy: -648.860 where: short stacking energy: -278.249 Base-Backbone interact. energy: -1.510 local terms energy: -304.555586 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -76.623 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1067.654319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.654319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.854319 (E_RNA) where: Base-Base interactions energy: -626.867 where: short stacking energy: -275.409 Base-Backbone interact. energy: -0.576 local terms energy: -294.410862 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -68.236 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -904.783005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.783005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.583005 (E_RNA) where: Base-Base interactions energy: -492.924 where: short stacking energy: -204.194 Base-Backbone interact. energy: -0.110 local terms energy: -260.549321 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -55.349 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -897.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.906340 (E_RNA) where: Base-Base interactions energy: -475.609 where: short stacking energy: -201.942 Base-Backbone interact. energy: -3.153 local terms energy: -267.144712 where: bonds (distance) C4'-P energy: -67.076 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -45.144 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: 141 Temperature: 1.350000 Total energy: -854.530393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.530393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.130393 (E_RNA) where: Base-Base interactions energy: -447.663 where: short stacking energy: -170.878 Base-Backbone interact. energy: 1.029 local terms energy: -258.496698 where: bonds (distance) C4'-P energy: -68.364 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -42.797 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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1392.355992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.355992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.955992 (E_RNA) where: Base-Base interactions energy: -841.485 where: short stacking energy: -366.407 Base-Backbone interact. energy: -1.412 local terms energy: -400.059261 where: bonds (distance) C4'-P energy: -73.657 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -84.630 flat angles P-C4'-P energy: -59.526 tors. eta vs tors. theta energy: -113.924 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: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1271.405328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.405328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.605328 (E_RNA) where: Base-Base interactions energy: -757.876 where: short stacking energy: -312.818 Base-Backbone interact. energy: -0.317 local terms energy: -367.412840 where: bonds (distance) C4'-P energy: -72.044 bonds (distance) P-C4' energy: -69.232 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -62.327 tors. eta vs tors. theta energy: -92.293 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1237.522041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.522041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.322041 (E_RNA) where: Base-Base interactions energy: -736.708 where: short stacking energy: -292.657 Base-Backbone interact. energy: -2.793 local terms energy: -346.821398 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -78.596 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -91.158 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1196.078404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.078404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.278404 (E_RNA) where: Base-Base interactions energy: -699.326 where: short stacking energy: -291.791 Base-Backbone interact. energy: -0.397 local terms energy: -350.555203 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -71.527 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -88.959 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1143.849835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.849835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.649835 (E_RNA) where: Base-Base interactions energy: -678.072 where: short stacking energy: -298.443 Base-Backbone interact. energy: -1.212 local terms energy: -322.366756 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -53.908 tors. eta vs tors. theta energy: -86.090 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: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1110.955428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.955428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.355428 (E_RNA) where: Base-Base interactions energy: -637.011 where: short stacking energy: -296.307 Base-Backbone interact. energy: -2.197 local terms energy: -324.147273 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -95.308 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1033.378931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.378931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.978931 (E_RNA) where: Base-Base interactions energy: -601.859 where: short stacking energy: -255.332 Base-Backbone interact. energy: 0.032 local terms energy: -282.152403 where: bonds (distance) C4'-P energy: -56.282 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -62.271 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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -918.059326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.059326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.459326 (E_RNA) where: Base-Base interactions energy: -502.370 where: short stacking energy: -217.181 Base-Backbone interact. energy: 1.732 local terms energy: -269.821329 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -62.034 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -48.794 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -888.540966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.540966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.740966 (E_RNA) where: Base-Base interactions energy: -476.804 where: short stacking energy: -211.366 Base-Backbone interact. energy: 0.398 local terms energy: -266.335197 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -51.357 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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -829.253097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.253097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.053097 (E_RNA) where: Base-Base interactions energy: -452.764 where: short stacking energy: -193.870 Base-Backbone interact. energy: 1.332 local terms energy: -235.620897 where: bonds (distance) C4'-P energy: -56.108 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -40.868 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1398.214789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.214789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.814789 (E_RNA) where: Base-Base interactions energy: -871.554 where: short stacking energy: -377.596 Base-Backbone interact. energy: -1.048 local terms energy: -376.212940 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -79.420 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -121.798 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: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1311.825625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.825625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.425625 (E_RNA) where: Base-Base interactions energy: -817.380 where: short stacking energy: -350.601 Base-Backbone interact. energy: -0.182 local terms energy: -344.863138 where: bonds (distance) C4'-P energy: -73.439 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -51.460 tors. eta vs tors. theta energy: -98.988 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1229.977108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.977108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.577108 (E_RNA) where: Base-Base interactions energy: -746.867 where: short stacking energy: -328.662 Base-Backbone interact. energy: -2.803 local terms energy: -330.906846 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -98.483 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: 143 Temperature: 1.050000 Total energy: -1199.065532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.065532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.265532 (E_RNA) where: Base-Base interactions energy: -724.892 where: short stacking energy: -307.812 Base-Backbone interact. energy: -1.630 local terms energy: -326.743041 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -65.095 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -85.150 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1137.071443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.071443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.671443 (E_RNA) where: Base-Base interactions energy: -672.203 where: short stacking energy: -286.650 Base-Backbone interact. energy: -1.856 local terms energy: -313.612523 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -72.474 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1093.701050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.701050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.501050 (E_RNA) where: Base-Base interactions energy: -630.672 where: short stacking energy: -269.184 Base-Backbone interact. energy: -0.092 local terms energy: -311.737567 where: bonds (distance) C4'-P energy: -58.621 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -72.756 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -70.626 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1032.776524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.776524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.176524 (E_RNA) where: Base-Base interactions energy: -566.640 where: short stacking energy: -245.507 Base-Backbone interact. energy: -0.414 local terms energy: -318.122438 where: bonds (distance) C4'-P energy: -72.961 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -68.571 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -65.809 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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -952.052570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.052570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.452570 (E_RNA) where: Base-Base interactions energy: -529.242 where: short stacking energy: -232.447 Base-Backbone interact. energy: -1.080 local terms energy: -274.130403 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -54.908 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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -898.648162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.648162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.248162 (E_RNA) where: Base-Base interactions energy: -475.037 where: short stacking energy: -203.373 Base-Backbone interact. energy: -1.409 local terms energy: -272.802254 where: bonds (distance) C4'-P energy: -64.278 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -53.625 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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -858.028822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.028822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.628822 (E_RNA) where: Base-Base interactions energy: -467.828 where: short stacking energy: -201.799 Base-Backbone interact. energy: 0.616 local terms energy: -241.416601 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -47.303 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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1388.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.832402 (E_RNA) where: Base-Base interactions energy: -858.156 where: short stacking energy: -365.441 Base-Backbone interact. energy: -0.823 local terms energy: -379.853242 where: bonds (distance) C4'-P energy: -64.256 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -115.821 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1301.654375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.654375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.254375 (E_RNA) where: Base-Base interactions energy: -796.861 where: short stacking energy: -349.812 Base-Backbone interact. energy: -0.700 local terms energy: -354.693998 where: bonds (distance) C4'-P energy: -67.632 bonds (distance) P-C4' energy: -66.168 flat angles C4'-P-C4' energy: -76.537 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -98.818 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: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1248.143681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.143681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.343681 (E_RNA) where: Base-Base interactions energy: -764.176 where: short stacking energy: -319.350 Base-Backbone interact. energy: -1.960 local terms energy: -336.207639 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -92.893 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1190.634736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.634736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.034736 (E_RNA) where: Base-Base interactions energy: -697.994 where: short stacking energy: -285.782 Base-Backbone interact. energy: 0.596 local terms energy: -345.637240 where: bonds (distance) C4'-P energy: -70.570 bonds (distance) P-C4' energy: -66.105 flat angles C4'-P-C4' energy: -71.312 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -94.667 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1137.624832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.624832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.224832 (E_RNA) where: Base-Base interactions energy: -668.452 where: short stacking energy: -285.578 Base-Backbone interact. energy: -2.020 local terms energy: -317.752825 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -49.983 tors. eta vs tors. theta energy: -79.425 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: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1103.926487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.926487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.326487 (E_RNA) where: Base-Base interactions energy: -651.646 where: short stacking energy: -279.501 Base-Backbone interact. energy: -1.187 local terms energy: -303.493143 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -70.513 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -77.314 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1001.379987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.379987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.979987 (E_RNA) where: Base-Base interactions energy: -568.808 where: short stacking energy: -238.644 Base-Backbone interact. energy: 2.558 local terms energy: -285.729364 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -61.779 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -932.630241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.630241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.430241 (E_RNA) where: Base-Base interactions energy: -519.324 where: short stacking energy: -211.287 Base-Backbone interact. energy: 4.297 local terms energy: -275.403702 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -45.765 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -869.047544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.047544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.847544 (E_RNA) where: Base-Base interactions energy: -481.343 where: short stacking energy: -213.183 Base-Backbone interact. energy: -0.722 local terms energy: -244.783223 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -39.398 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: 144 Temperature: 1.350000 Total energy: -877.901723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.901723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.501723 (E_RNA) where: Base-Base interactions energy: -465.774 where: short stacking energy: -203.913 Base-Backbone interact. energy: -1.248 local terms energy: -261.480359 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -44.722 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1376.291578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.291578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.091578 (E_RNA) where: Base-Base interactions energy: -839.165 where: short stacking energy: -363.968 Base-Backbone interact. energy: 0.005 local terms energy: -385.931428 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -71.058 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -117.573 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1304.618153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.618153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.418153 (E_RNA) where: Base-Base interactions energy: -785.781 where: short stacking energy: -351.960 Base-Backbone interact. energy: 0.082 local terms energy: -367.719815 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -71.799 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -98.563 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1233.832668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.832668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.432668 (E_RNA) where: Base-Base interactions energy: -723.139 where: short stacking energy: -307.032 Base-Backbone interact. energy: -1.493 local terms energy: -359.800201 where: bonds (distance) C4'-P energy: -78.093 bonds (distance) P-C4' energy: -73.390 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -88.115 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1173.251404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.251404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.651404 (E_RNA) where: Base-Base interactions energy: -713.143 where: short stacking energy: -307.820 Base-Backbone interact. energy: 1.778 local terms energy: -314.287008 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -61.997 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -80.469 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1153.090395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.090395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.690395 (E_RNA) where: Base-Base interactions energy: -676.668 where: short stacking energy: -285.369 Base-Backbone interact. energy: -2.783 local terms energy: -324.240036 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -71.079 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -80.844 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: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1089.818665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.818665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.018665 (E_RNA) where: Base-Base interactions energy: -657.910 where: short stacking energy: -270.426 Base-Backbone interact. energy: 0.190 local terms energy: -286.298394 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -66.302 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -62.514 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1043.577353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.577353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.377353 (E_RNA) where: Base-Base interactions energy: -598.492 where: short stacking energy: -245.580 Base-Backbone interact. energy: 1.489 local terms energy: -295.373925 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -60.486 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -897.545253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.545253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.145253 (E_RNA) where: Base-Base interactions energy: -501.366 where: short stacking energy: -215.276 Base-Backbone interact. energy: 3.193 local terms energy: -249.972459 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -42.029 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -927.368507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.368507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.968507 (E_RNA) where: Base-Base interactions energy: -498.953 where: short stacking energy: -230.991 Base-Backbone interact. energy: -1.242 local terms energy: -277.773117 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -54.154 tors. eta vs tors. theta energy: -54.922 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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -865.642389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.642389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.242389 (E_RNA) where: Base-Base interactions energy: -461.294 where: short stacking energy: -204.502 Base-Backbone interact. energy: -0.283 local terms energy: -254.665438 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -38.655 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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1386.045343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.045343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.645343 (E_RNA) where: Base-Base interactions energy: -855.219 where: short stacking energy: -372.066 Base-Backbone interact. energy: -1.975 local terms energy: -379.450762 where: bonds (distance) C4'-P energy: -73.274 bonds (distance) P-C4' energy: -67.683 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -112.972 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1306.256188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.256188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.856188 (E_RNA) where: Base-Base interactions energy: -791.259 where: short stacking energy: -328.374 Base-Backbone interact. energy: -0.780 local terms energy: -364.816861 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -99.453 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1266.268175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.268175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.068175 (E_RNA) where: Base-Base interactions energy: -765.798 where: short stacking energy: -343.195 Base-Backbone interact. energy: -1.261 local terms energy: -357.009065 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -84.845 flat angles P-C4'-P energy: -50.310 tors. eta vs tors. theta energy: -98.001 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1219.589955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.589955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.589955 (E_RNA) where: Base-Base interactions energy: -745.465 where: short stacking energy: -307.389 Base-Backbone interact. energy: -1.130 local terms energy: -328.994469 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -76.809 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -84.601 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1173.077335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.077335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.877335 (E_RNA) where: Base-Base interactions energy: -717.348 where: short stacking energy: -292.701 Base-Backbone interact. energy: -1.290 local terms energy: -303.239484 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -77.547 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1085.354112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.354112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.754112 (E_RNA) where: Base-Base interactions energy: -617.584 where: short stacking energy: -274.764 Base-Backbone interact. energy: 0.218 local terms energy: -320.388165 where: bonds (distance) C4'-P energy: -64.230 bonds (distance) P-C4' energy: -65.797 flat angles C4'-P-C4' energy: -70.005 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -75.513 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1041.766762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.766762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.566762 (E_RNA) where: Base-Base interactions energy: -587.838 where: short stacking energy: -256.764 Base-Backbone interact. energy: -0.091 local terms energy: -302.638059 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -76.568 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -887.985444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.985444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.785444 (E_RNA) where: Base-Base interactions energy: -491.647 where: short stacking energy: -207.612 Base-Backbone interact. energy: 3.076 local terms energy: -248.214175 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -37.625 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: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -874.833801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.833801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.033801 (E_RNA) where: Base-Base interactions energy: -471.016 where: short stacking energy: -198.523 Base-Backbone interact. energy: -1.583 local terms energy: -256.434724 where: bonds (distance) C4'-P energy: -64.068 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -44.915 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -883.168764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.168764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.568764 (E_RNA) where: Base-Base interactions energy: -475.230 where: short stacking energy: -211.413 Base-Backbone interact. energy: -0.957 local terms energy: -259.381046 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -70.009 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -39.187 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1390.953766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.953766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.353766 (E_RNA) where: Base-Base interactions energy: -843.387 where: short stacking energy: -373.724 Base-Backbone interact. energy: -0.949 local terms energy: -399.018088 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -81.909 flat angles P-C4'-P energy: -58.307 tors. eta vs tors. theta energy: -116.506 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1306.363629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.363629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.963629 (E_RNA) where: Base-Base interactions energy: -806.757 where: short stacking energy: -346.639 Base-Backbone interact. energy: 1.642 local terms energy: -351.848032 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -67.014 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -105.087 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1287.844840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.844840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.444840 (E_RNA) where: Base-Base interactions energy: -774.535 where: short stacking energy: -336.725 Base-Backbone interact. energy: 0.097 local terms energy: -364.006063 where: bonds (distance) C4'-P energy: -73.006 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -76.523 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -97.332 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: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1193.140906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.140906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.740906 (E_RNA) where: Base-Base interactions energy: -703.988 where: short stacking energy: -285.476 Base-Backbone interact. energy: -2.053 local terms energy: -337.700403 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -82.994 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1151.642774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.642774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.242774 (E_RNA) where: Base-Base interactions energy: -706.150 where: short stacking energy: -278.787 Base-Backbone interact. energy: -1.437 local terms energy: -294.656080 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -45.933 tors. eta vs tors. theta energy: -77.060 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1066.433586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.433586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.033586 (E_RNA) where: Base-Base interactions energy: -624.721 where: short stacking energy: -265.956 Base-Backbone interact. energy: -0.667 local terms energy: -291.645480 where: bonds (distance) C4'-P energy: -69.167 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -67.335 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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1026.762960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.762960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.762960 (E_RNA) where: Base-Base interactions energy: -584.079 where: short stacking energy: -267.498 Base-Backbone interact. energy: -1.005 local terms energy: -297.679158 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -61.273 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -69.297 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -908.678139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.678139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.478139 (E_RNA) where: Base-Base interactions energy: -507.877 where: short stacking energy: -197.924 Base-Backbone interact. energy: 0.513 local terms energy: -250.113697 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -35.117 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -867.091501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.091501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.691501 (E_RNA) where: Base-Base interactions energy: -470.092 where: short stacking energy: -208.367 Base-Backbone interact. energy: -0.664 local terms energy: -246.935218 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -66.430 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.155 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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -869.699425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.699425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.899425 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -198.818 Base-Backbone interact. energy: -1.127 local terms energy: -269.516854 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -62.189 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -51.772 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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1389.930128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.930128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.530128 (E_RNA) where: Base-Base interactions energy: -856.142 where: short stacking energy: -366.224 Base-Backbone interact. energy: -0.660 local terms energy: -383.727420 where: bonds (distance) C4'-P energy: -69.994 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -75.071 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -111.228 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: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1303.685960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.685960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.485960 (E_RNA) where: Base-Base interactions energy: -785.300 where: short stacking energy: -323.520 Base-Backbone interact. energy: -0.220 local terms energy: -366.965381 where: bonds (distance) C4'-P energy: -73.117 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -81.612 flat angles P-C4'-P energy: -59.065 tors. eta vs tors. theta energy: -96.955 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: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1279.372636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.372636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.972636 (E_RNA) where: Base-Base interactions energy: -756.869 where: short stacking energy: -350.583 Base-Backbone interact. energy: -0.662 local terms energy: -372.441840 where: bonds (distance) C4'-P energy: -66.065 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -82.035 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -112.759 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1207.695008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.695008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.095008 (E_RNA) where: Base-Base interactions energy: -717.073 where: short stacking energy: -295.959 Base-Backbone interact. energy: -1.938 local terms energy: -341.083467 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -72.306 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -88.117 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1173.486367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.486367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.286367 (E_RNA) where: Base-Base interactions energy: -701.140 where: short stacking energy: -298.563 Base-Backbone interact. energy: -2.693 local terms energy: -318.452602 where: bonds (distance) C4'-P energy: -65.214 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -85.949 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1073.625696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.625696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.025696 (E_RNA) where: Base-Base interactions energy: -629.287 where: short stacking energy: -269.518 Base-Backbone interact. energy: -1.464 local terms energy: -295.275024 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -57.442 tors. eta vs tors. theta energy: -70.605 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1023.826784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.826784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.426784 (E_RNA) where: Base-Base interactions energy: -582.834 where: short stacking energy: -261.663 Base-Backbone interact. energy: 1.278 local terms energy: -292.870533 where: bonds (distance) C4'-P energy: -65.571 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -68.009 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -902.278875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.278875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.678875 (E_RNA) where: Base-Base interactions energy: -493.002 where: short stacking energy: -232.998 Base-Backbone interact. energy: 0.111 local terms energy: -261.787862 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -60.538 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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -900.667142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.667142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.667142 (E_RNA) where: Base-Base interactions energy: -500.652 where: short stacking energy: -202.319 Base-Backbone interact. energy: 1.381 local terms energy: -257.396136 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -45.336 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -846.444481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.444481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.244481 (E_RNA) where: Base-Base interactions energy: -452.105 where: short stacking energy: -182.258 Base-Backbone interact. energy: 3.101 local terms energy: -255.240831 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -35.869 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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1388.411830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.411830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.211830 (E_RNA) where: Base-Base interactions energy: -835.587 where: short stacking energy: -361.270 Base-Backbone interact. energy: -2.152 local terms energy: -399.472471 where: bonds (distance) C4'-P energy: -67.679 bonds (distance) P-C4' energy: -75.570 flat angles C4'-P-C4' energy: -77.997 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -117.928 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1302.462275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.462275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.262275 (E_RNA) where: Base-Base interactions energy: -802.705 where: short stacking energy: -318.024 Base-Backbone interact. energy: -1.224 local terms energy: -347.332487 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -57.480 tors. eta vs tors. theta energy: -96.010 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: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1261.852388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.852388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.652388 (E_RNA) where: Base-Base interactions energy: -751.083 where: short stacking energy: -315.031 Base-Backbone interact. energy: -1.595 local terms energy: -357.974998 where: bonds (distance) C4'-P energy: -67.437 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -76.441 flat angles P-C4'-P energy: -52.775 tors. eta vs tors. theta energy: -106.492 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: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1232.377626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.377626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.977626 (E_RNA) where: Base-Base interactions energy: -744.982 where: short stacking energy: -325.625 Base-Backbone interact. energy: -0.968 local terms energy: -337.027226 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -96.861 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1188.520659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.520659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.920659 (E_RNA) where: Base-Base interactions energy: -714.770 where: short stacking energy: -297.923 Base-Backbone interact. energy: -3.971 local terms energy: -322.180306 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -87.921 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: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1087.321084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.321084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.721084 (E_RNA) where: Base-Base interactions energy: -655.624 where: short stacking energy: -314.840 Base-Backbone interact. energy: 2.553 local terms energy: -286.649727 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -71.492 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -73.998 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: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1053.302046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.302046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.102046 (E_RNA) where: Base-Base interactions energy: -603.325 where: short stacking energy: -265.505 Base-Backbone interact. energy: -0.350 local terms energy: -307.426945 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -73.220 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -906.178451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.178451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.978451 (E_RNA) where: Base-Base interactions energy: -492.008 where: short stacking energy: -216.953 Base-Backbone interact. energy: 0.530 local terms energy: -263.500947 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -62.436 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -60.535 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -911.474194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.474194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.874194 (E_RNA) where: Base-Base interactions energy: -504.198 where: short stacking energy: -219.606 Base-Backbone interact. energy: 0.896 local terms energy: -260.572125 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -48.803 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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -859.308093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.308093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.508093 (E_RNA) where: Base-Base interactions energy: -455.207 where: short stacking energy: -203.284 Base-Backbone interact. energy: -2.395 local terms energy: -255.906587 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -43.390 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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1379.956129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.956129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.356129 (E_RNA) where: Base-Base interactions energy: -848.859 where: short stacking energy: -365.875 Base-Backbone interact. energy: -1.817 local terms energy: -381.679843 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -74.700 flat angles C4'-P-C4' energy: -80.898 flat angles P-C4'-P energy: -53.934 tors. eta vs tors. theta energy: -110.614 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1313.057214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.057214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.457214 (E_RNA) where: Base-Base interactions energy: -799.859 where: short stacking energy: -358.198 Base-Backbone interact. energy: -0.402 local terms energy: -365.196012 where: bonds (distance) C4'-P energy: -66.462 bonds (distance) P-C4' energy: -67.328 flat angles C4'-P-C4' energy: -76.553 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -103.090 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: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1214.918991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.918991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.918991 (E_RNA) where: Base-Base interactions energy: -725.170 where: short stacking energy: -322.565 Base-Backbone interact. energy: -0.660 local terms energy: -345.089118 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -85.616 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -95.172 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1238.072246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.072246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.872246 (E_RNA) where: Base-Base interactions energy: -756.708 where: short stacking energy: -310.332 Base-Backbone interact. energy: -1.184 local terms energy: -328.980428 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -51.416 tors. eta vs tors. theta energy: -102.069 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1184.828223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.828223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.628223 (E_RNA) where: Base-Base interactions energy: -697.335 where: short stacking energy: -297.017 Base-Backbone interact. energy: -1.918 local terms energy: -334.374944 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -88.500 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1062.778208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.778208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.978208 (E_RNA) where: Base-Base interactions energy: -621.246 where: short stacking energy: -267.912 Base-Backbone interact. energy: -0.758 local terms energy: -294.973674 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -63.041 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -65.408 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1047.759771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.759771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.559771 (E_RNA) where: Base-Base interactions energy: -606.897 where: short stacking energy: -246.193 Base-Backbone interact. energy: 1.847 local terms energy: -291.509475 where: bonds (distance) C4'-P energy: -59.648 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -68.304 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -57.556 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -899.190907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.190907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.390907 (E_RNA) where: Base-Base interactions energy: -514.501 where: short stacking energy: -238.688 Base-Backbone interact. energy: 2.763 local terms energy: -241.652981 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -48.452 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -888.979968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.979968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.579968 (E_RNA) where: Base-Base interactions energy: -485.307 where: short stacking energy: -195.612 Base-Backbone interact. energy: -0.844 local terms energy: -253.429668 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -55.271 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -846.984090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.984090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.784090 (E_RNA) where: Base-Base interactions energy: -479.022 where: short stacking energy: -188.299 Base-Backbone interact. energy: 0.713 local terms energy: -226.474818 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -36.250 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1384.636703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.636703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.436703 (E_RNA) where: Base-Base interactions energy: -843.389 where: short stacking energy: -377.670 Base-Backbone interact. energy: -1.988 local terms energy: -388.059682 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -63.768 flat angles C4'-P-C4' energy: -80.786 flat angles P-C4'-P energy: -58.666 tors. eta vs tors. theta energy: -115.520 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: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1304.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.889152 (E_RNA) where: Base-Base interactions energy: -804.507 where: short stacking energy: -348.797 Base-Backbone interact. energy: -0.759 local terms energy: -349.622691 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -77.187 flat angles P-C4'-P energy: -57.136 tors. eta vs tors. theta energy: -101.691 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: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1243.788350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.788350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.188350 (E_RNA) where: Base-Base interactions energy: -747.075 where: short stacking energy: -321.185 Base-Backbone interact. energy: -0.869 local terms energy: -348.244614 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -54.219 tors. eta vs tors. theta energy: -100.318 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1217.840780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.840780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.640780 (E_RNA) where: Base-Base interactions energy: -705.470 where: short stacking energy: -305.022 Base-Backbone interact. energy: -1.456 local terms energy: -359.714657 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -67.285 flat angles C4'-P-C4' energy: -76.547 flat angles P-C4'-P energy: -50.655 tors. eta vs tors. theta energy: -93.622 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1168.603124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.603124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.803124 (E_RNA) where: Base-Base interactions energy: -708.135 where: short stacking energy: -296.465 Base-Backbone interact. energy: -1.104 local terms energy: -313.563538 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -78.930 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: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1084.101231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.101231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.901231 (E_RNA) where: Base-Base interactions energy: -630.220 where: short stacking energy: -256.298 Base-Backbone interact. energy: 0.079 local terms energy: -302.760917 where: bonds (distance) C4'-P energy: -60.142 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -75.392 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -67.973 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1039.914517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.914517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.314517 (E_RNA) where: Base-Base interactions energy: -598.746 where: short stacking energy: -239.611 Base-Backbone interact. energy: -1.018 local terms energy: -292.550627 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -70.058 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -919.308296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.308296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.108296 (E_RNA) where: Base-Base interactions energy: -508.595 where: short stacking energy: -220.962 Base-Backbone interact. energy: 0.618 local terms energy: -260.130872 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -54.689 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -918.897273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.897273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.897273 (E_RNA) where: Base-Base interactions energy: -519.021 where: short stacking energy: -219.992 Base-Backbone interact. energy: 3.593 local terms energy: -259.468953 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -53.063 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -852.339367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.339367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.139367 (E_RNA) where: Base-Base interactions energy: -460.554 where: short stacking energy: -188.351 Base-Backbone interact. energy: -0.340 local terms energy: -240.245386 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -44.432 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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1375.210252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.210252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.610252 (E_RNA) where: Base-Base interactions energy: -844.620 where: short stacking energy: -365.083 Base-Backbone interact. energy: -2.812 local terms energy: -380.179042 where: bonds (distance) C4'-P energy: -67.189 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -77.304 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -118.605 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: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1310.263068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.263068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.063068 (E_RNA) where: Base-Base interactions energy: -777.214 where: short stacking energy: -328.607 Base-Backbone interact. energy: -0.901 local terms energy: -380.947380 where: bonds (distance) C4'-P energy: -73.277 bonds (distance) P-C4' energy: -70.828 flat angles C4'-P-C4' energy: -75.228 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -106.519 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1235.940897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.940897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.540897 (E_RNA) where: Base-Base interactions energy: -737.414 where: short stacking energy: -327.054 Base-Backbone interact. energy: -2.149 local terms energy: -346.977557 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -74.860 flat angles P-C4'-P energy: -51.997 tors. eta vs tors. theta energy: -100.255 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: 152 Temperature: 1.050000 Total energy: -1202.874134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.874134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.674134 (E_RNA) where: Base-Base interactions energy: -721.456 where: short stacking energy: -321.369 Base-Backbone interact. energy: 0.379 local terms energy: -339.597754 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -105.833 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1164.730413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.730413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.530413 (E_RNA) where: Base-Base interactions energy: -682.470 where: short stacking energy: -304.149 Base-Backbone interact. energy: -2.027 local terms energy: -329.033930 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -81.893 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -86.047 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1077.548081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.548081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.148081 (E_RNA) where: Base-Base interactions energy: -626.307 where: short stacking energy: -260.317 Base-Backbone interact. energy: -1.638 local terms energy: -300.202932 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -76.477 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: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1052.418741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.418741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.018741 (E_RNA) where: Base-Base interactions energy: -617.255 where: short stacking energy: -267.923 Base-Backbone interact. energy: 2.137 local terms energy: -287.900985 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -71.156 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -943.010498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.010498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.410498 (E_RNA) where: Base-Base interactions energy: -521.287 where: short stacking energy: -234.135 Base-Backbone interact. energy: 1.452 local terms energy: -284.575797 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -77.058 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -50.038 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -874.851570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.851570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.851570 (E_RNA) where: Base-Base interactions energy: -462.914 where: short stacking energy: -192.465 Base-Backbone interact. energy: -0.467 local terms energy: -267.470779 where: bonds (distance) C4'-P energy: -60.908 bonds (distance) P-C4' energy: -64.624 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -49.087 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: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -875.631478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.631478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.231478 (E_RNA) where: Base-Base interactions energy: -473.650 where: short stacking energy: -202.875 Base-Backbone interact. energy: -0.719 local terms energy: -251.862198 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -49.920 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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1390.696825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.696825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.496825 (E_RNA) where: Base-Base interactions energy: -862.058 where: short stacking energy: -387.561 Base-Backbone interact. energy: -0.584 local terms energy: -376.854966 where: bonds (distance) C4'-P energy: -70.495 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -75.979 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -116.337 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1315.301463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.301463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.101463 (E_RNA) where: Base-Base interactions energy: -799.094 where: short stacking energy: -344.869 Base-Backbone interact. energy: -0.310 local terms energy: -364.697658 where: bonds (distance) C4'-P energy: -65.502 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -69.783 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -105.134 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1237.857828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.857828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.657828 (E_RNA) where: Base-Base interactions energy: -726.383 where: short stacking energy: -321.789 Base-Backbone interact. energy: -1.578 local terms energy: -358.696373 where: bonds (distance) C4'-P energy: -67.733 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -78.061 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -108.326 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: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1191.499891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.499891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.099891 (E_RNA) where: Base-Base interactions energy: -702.477 where: short stacking energy: -302.556 Base-Backbone interact. energy: 5.505 local terms energy: -345.128215 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -95.924 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1129.843108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.843108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.443108 (E_RNA) where: Base-Base interactions energy: -671.442 where: short stacking energy: -278.472 Base-Backbone interact. energy: -1.279 local terms energy: -307.721732 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -69.986 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -68.531 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1081.357140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.357140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.157140 (E_RNA) where: Base-Base interactions energy: -626.606 where: short stacking energy: -266.396 Base-Backbone interact. energy: -1.712 local terms energy: -301.839362 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -80.588 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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1019.609104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.609104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.409104 (E_RNA) where: Base-Base interactions energy: -585.879 where: short stacking energy: -248.778 Base-Backbone interact. energy: 1.378 local terms energy: -283.908751 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -55.371 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -950.616513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.616513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.416513 (E_RNA) where: Base-Base interactions energy: -518.612 where: short stacking energy: -239.833 Base-Backbone interact. energy: -0.102 local terms energy: -280.702415 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -62.303 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -59.831 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -924.916244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.916244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.316244 (E_RNA) where: Base-Base interactions energy: -501.238 where: short stacking energy: -225.125 Base-Backbone interact. energy: 1.221 local terms energy: -277.299609 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -49.484 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -857.915557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.915557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.315557 (E_RNA) where: Base-Base interactions energy: -480.126 where: short stacking energy: -209.244 Base-Backbone interact. energy: 0.637 local terms energy: -230.826426 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -46.959 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1394.631039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.631039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.431039 (E_RNA) where: Base-Base interactions energy: -845.909 where: short stacking energy: -375.082 Base-Backbone interact. energy: -2.659 local terms energy: -394.863402 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -72.880 flat angles C4'-P-C4' energy: -82.739 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -117.804 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: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1315.776299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.776299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.576299 (E_RNA) where: Base-Base interactions energy: -802.443 where: short stacking energy: -341.551 Base-Backbone interact. energy: -1.076 local terms energy: -361.057081 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -70.601 flat angles P-C4'-P energy: -59.090 tors. eta vs tors. theta energy: -97.716 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: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1217.966327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.966327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.766327 (E_RNA) where: Base-Base interactions energy: -731.994 where: short stacking energy: -318.042 Base-Backbone interact. energy: -1.152 local terms energy: -333.620432 where: bonds (distance) C4'-P energy: -60.890 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -69.661 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -92.139 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: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1170.936316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.936316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.736316 (E_RNA) where: Base-Base interactions energy: -689.704 where: short stacking energy: -300.628 Base-Backbone interact. energy: -2.143 local terms energy: -327.889395 where: bonds (distance) C4'-P energy: -72.934 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -71.903 flat angles P-C4'-P energy: -51.054 tors. eta vs tors. theta energy: -79.909 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1134.602093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.602093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.202093 (E_RNA) where: Base-Base interactions energy: -671.588 where: short stacking energy: -293.023 Base-Backbone interact. energy: -0.942 local terms energy: -312.672378 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -60.312 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -94.374 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1062.419669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.419669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.819669 (E_RNA) where: Base-Base interactions energy: -626.385 where: short stacking energy: -255.738 Base-Backbone interact. energy: 1.152 local terms energy: -289.586972 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -71.817 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1056.658855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.658855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.858855 (E_RNA) where: Base-Base interactions energy: -609.199 where: short stacking energy: -239.225 Base-Backbone interact. energy: 0.800 local terms energy: -302.459870 where: bonds (distance) C4'-P energy: -68.861 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -53.372 tors. eta vs tors. theta energy: -61.563 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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -953.461984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.461984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.061984 (E_RNA) where: Base-Base interactions energy: -527.152 where: short stacking energy: -248.864 Base-Backbone interact. energy: 0.949 local terms energy: -286.858783 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -68.275 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -64.438 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -891.116099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.116099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.516099 (E_RNA) where: Base-Base interactions energy: -495.929 where: short stacking energy: -211.697 Base-Backbone interact. energy: -1.204 local terms energy: -246.382672 where: bonds (distance) C4'-P energy: -60.558 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -48.628 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -904.507820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.507820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.507820 (E_RNA) where: Base-Base interactions energy: -505.443 where: short stacking energy: -233.284 Base-Backbone interact. energy: -2.336 local terms energy: -252.729464 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -62.857 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -47.546 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1397.497504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.497504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.297504 (E_RNA) where: Base-Base interactions energy: -874.037 where: short stacking energy: -374.052 Base-Backbone interact. energy: -2.857 local terms energy: -369.403665 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -75.128 flat angles P-C4'-P energy: -55.938 tors. eta vs tors. theta energy: -113.952 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1313.841020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.841020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.641020 (E_RNA) where: Base-Base interactions energy: -793.944 where: short stacking energy: -339.575 Base-Backbone interact. energy: -0.269 local terms energy: -368.428449 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -70.945 flat angles C4'-P-C4' energy: -77.896 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -98.260 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: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1266.940240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.940240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.340240 (E_RNA) where: Base-Base interactions energy: -761.217 where: short stacking energy: -340.164 Base-Backbone interact. energy: -0.790 local terms energy: -357.333852 where: bonds (distance) C4'-P energy: -69.921 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -77.215 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -102.198 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: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1180.288371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.288371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.088371 (E_RNA) where: Base-Base interactions energy: -676.164 where: short stacking energy: -316.376 Base-Backbone interact. energy: 0.240 local terms energy: -353.164557 where: bonds (distance) C4'-P energy: -69.182 bonds (distance) P-C4' energy: -71.174 flat angles C4'-P-C4' energy: -71.599 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -91.288 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1129.962178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.962178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.762178 (E_RNA) where: Base-Base interactions energy: -661.873 where: short stacking energy: -271.705 Base-Backbone interact. energy: 0.178 local terms energy: -317.066604 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -80.834 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: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1092.671968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.671968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.071968 (E_RNA) where: Base-Base interactions energy: -677.458 where: short stacking energy: -262.425 Base-Backbone interact. energy: 2.159 local terms energy: -269.773351 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -65.125 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -69.575 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1055.945162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.945162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.145162 (E_RNA) where: Base-Base interactions energy: -623.083 where: short stacking energy: -254.151 Base-Backbone interact. energy: -0.878 local terms energy: -286.184272 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -69.717 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -62.506 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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -949.823442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.823442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.623442 (E_RNA) where: Base-Base interactions energy: -516.982 where: short stacking energy: -210.836 Base-Backbone interact. energy: 4.491 local terms energy: -286.133148 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -73.432 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -58.199 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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -880.711304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.711304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.111304 (E_RNA) where: Base-Base interactions energy: -486.208 where: short stacking energy: -209.142 Base-Backbone interact. energy: 1.246 local terms energy: -257.149453 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -42.974 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -865.516019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.516019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.916019 (E_RNA) where: Base-Base interactions energy: -474.607 where: short stacking energy: -191.220 Base-Backbone interact. energy: -0.186 local terms energy: -243.123486 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -39.752 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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1387.237037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.237037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.837037 (E_RNA) where: Base-Base interactions energy: -860.038 where: short stacking energy: -366.240 Base-Backbone interact. energy: 0.449 local terms energy: -378.248514 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -73.870 flat angles P-C4'-P energy: -53.749 tors. eta vs tors. theta energy: -110.091 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1312.197557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.197557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.797557 (E_RNA) where: Base-Base interactions energy: -810.039 where: short stacking energy: -340.802 Base-Backbone interact. energy: -1.038 local terms energy: -351.720560 where: bonds (distance) C4'-P energy: -72.881 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -105.682 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: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1241.466517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.466517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.266517 (E_RNA) where: Base-Base interactions energy: -736.398 where: short stacking energy: -328.972 Base-Backbone interact. energy: -1.192 local terms energy: -352.676855 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -74.942 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -101.478 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1161.195253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.195253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.595253 (E_RNA) where: Base-Base interactions energy: -676.687 where: short stacking energy: -297.666 Base-Backbone interact. energy: -0.766 local terms energy: -336.141750 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -69.011 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -84.987 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: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1127.694965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.694965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.694965 (E_RNA) where: Base-Base interactions energy: -673.579 where: short stacking energy: -284.894 Base-Backbone interact. energy: -0.555 local terms energy: -309.561622 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -70.393 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -85.003 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1095.470882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.470882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.070882 (E_RNA) where: Base-Base interactions energy: -624.332 where: short stacking energy: -266.678 Base-Backbone interact. energy: 0.816 local terms energy: -322.555185 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -60.813 tors. eta vs tors. theta energy: -84.046 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1059.486470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.486470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.086470 (E_RNA) where: Base-Base interactions energy: -611.824 where: short stacking energy: -259.260 Base-Backbone interact. energy: -1.107 local terms energy: -297.155327 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -62.878 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -66.183 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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -992.738394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.738394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.138394 (E_RNA) where: Base-Base interactions energy: -562.896 where: short stacking energy: -242.183 Base-Backbone interact. energy: -0.636 local terms energy: -281.606619 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -67.111 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -62.562 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -899.705756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.705756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.905756 (E_RNA) where: Base-Base interactions energy: -497.577 where: short stacking energy: -224.457 Base-Backbone interact. energy: 0.361 local terms energy: -256.689263 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -44.892 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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -847.521947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.521947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.121947 (E_RNA) where: Base-Base interactions energy: -455.549 where: short stacking energy: -192.686 Base-Backbone interact. energy: -2.369 local terms energy: -240.203990 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -38.732 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: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1374.744940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.744940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.544940 (E_RNA) where: Base-Base interactions energy: -860.702 where: short stacking energy: -371.503 Base-Backbone interact. energy: -0.789 local terms energy: -362.054921 where: bonds (distance) C4'-P energy: -66.538 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -80.234 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -110.132 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: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1316.442414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.442414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.042414 (E_RNA) where: Base-Base interactions energy: -789.794 where: short stacking energy: -334.172 Base-Backbone interact. energy: -1.661 local terms energy: -375.586559 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -100.108 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1244.472136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.472136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.272136 (E_RNA) where: Base-Base interactions energy: -751.763 where: short stacking energy: -320.225 Base-Backbone interact. energy: -0.109 local terms energy: -341.400345 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -76.640 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -102.120 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: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1145.116196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.116196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.916196 (E_RNA) where: Base-Base interactions energy: -671.833 where: short stacking energy: -288.035 Base-Backbone interact. energy: 2.569 local terms energy: -324.652363 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -84.737 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1139.806789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.806789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.206789 (E_RNA) where: Base-Base interactions energy: -685.307 where: short stacking energy: -301.854 Base-Backbone interact. energy: -1.412 local terms energy: -305.487419 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -86.597 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1099.757544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.757544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.157544 (E_RNA) where: Base-Base interactions energy: -658.267 where: short stacking energy: -286.325 Base-Backbone interact. energy: 0.923 local terms energy: -294.812818 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -65.516 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -69.869 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1047.035143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.035143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.035143 (E_RNA) where: Base-Base interactions energy: -612.926 where: short stacking energy: -256.964 Base-Backbone interact. energy: -0.353 local terms energy: -289.756682 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -63.443 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: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1007.971292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.971292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.771292 (E_RNA) where: Base-Base interactions energy: -577.391 where: short stacking energy: -277.164 Base-Backbone interact. energy: -0.680 local terms energy: -287.700509 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -66.222 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -70.913 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -883.453313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.453313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.853313 (E_RNA) where: Base-Base interactions energy: -479.984 where: short stacking energy: -203.539 Base-Backbone interact. energy: -1.053 local terms energy: -254.816236 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -51.186 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: 157 Temperature: 1.350000 Total energy: -866.653920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.653920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.653920 (E_RNA) where: Base-Base interactions energy: -477.617 where: short stacking energy: -212.506 Base-Backbone interact. energy: -0.742 local terms energy: -244.294347 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -53.736 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1369.303842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.303842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.103842 (E_RNA) where: Base-Base interactions energy: -834.398 where: short stacking energy: -363.056 Base-Backbone interact. energy: -1.214 local terms energy: -382.492472 where: bonds (distance) C4'-P energy: -67.587 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -82.615 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -113.905 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1319.215749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.215749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.815749 (E_RNA) where: Base-Base interactions energy: -793.150 where: short stacking energy: -344.134 Base-Backbone interact. energy: -0.287 local terms energy: -376.379036 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -71.293 flat angles C4'-P-C4' energy: -78.211 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -106.469 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1243.345128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.345128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.945128 (E_RNA) where: Base-Base interactions energy: -736.792 where: short stacking energy: -327.462 Base-Backbone interact. energy: -0.910 local terms energy: -356.243314 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -80.481 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -99.060 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1149.140771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.140771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.940771 (E_RNA) where: Base-Base interactions energy: -679.424 where: short stacking energy: -296.177 Base-Backbone interact. energy: -0.583 local terms energy: -317.934160 where: bonds (distance) C4'-P energy: -68.929 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -89.977 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1203.910939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.910939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.710939 (E_RNA) where: Base-Base interactions energy: -698.247 where: short stacking energy: -298.086 Base-Backbone interact. energy: -0.206 local terms energy: -354.257967 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -75.525 flat angles P-C4'-P energy: -52.413 tors. eta vs tors. theta energy: -88.040 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1097.187729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.187729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.987729 (E_RNA) where: Base-Base interactions energy: -647.784 where: short stacking energy: -302.918 Base-Backbone interact. energy: 0.840 local terms energy: -299.043737 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -80.489 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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1062.210423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.210423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.410423 (E_RNA) where: Base-Base interactions energy: -592.232 where: short stacking energy: -246.728 Base-Backbone interact. energy: 0.160 local terms energy: -324.337876 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -68.848 flat angles C4'-P-C4' energy: -71.540 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -77.318 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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -991.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.811098 (E_RNA) where: Base-Base interactions energy: -566.586 where: short stacking energy: -235.717 Base-Backbone interact. energy: 0.454 local terms energy: -277.679483 where: bonds (distance) C4'-P energy: -63.937 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -50.850 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: 158 Temperature: 1.300000 Total energy: -897.811281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.811281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.411281 (E_RNA) where: Base-Base interactions energy: -459.624 where: short stacking energy: -188.276 Base-Backbone interact. energy: 0.373 local terms energy: -289.160017 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -73.185 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -60.825 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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -831.675090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.675090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.875090 (E_RNA) where: Base-Base interactions energy: -445.695 where: short stacking energy: -189.493 Base-Backbone interact. energy: -2.115 local terms energy: -238.065175 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -40.561 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1388.745726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.745726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.145726 (E_RNA) where: Base-Base interactions energy: -846.564 where: short stacking energy: -370.881 Base-Backbone interact. energy: -2.295 local terms energy: -392.286749 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -67.020 flat angles C4'-P-C4' energy: -85.809 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -114.884 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1307.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.781151 (E_RNA) where: Base-Base interactions energy: -794.861 where: short stacking energy: -340.355 Base-Backbone interact. energy: -2.700 local terms energy: -360.220109 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -76.098 flat angles C4'-P-C4' energy: -80.891 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -100.896 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1248.499673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.499673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.299673 (E_RNA) where: Base-Base interactions energy: -748.981 where: short stacking energy: -350.518 Base-Backbone interact. energy: -0.694 local terms energy: -347.624485 where: bonds (distance) C4'-P energy: -66.726 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -73.408 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -102.776 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1158.084477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.084477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.684477 (E_RNA) where: Base-Base interactions energy: -674.763 where: short stacking energy: -310.685 Base-Backbone interact. energy: 2.599 local terms energy: -336.520119 where: bonds (distance) C4'-P energy: -71.641 bonds (distance) P-C4' energy: -64.080 flat angles C4'-P-C4' energy: -70.183 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -90.856 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1239.745996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.745996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.145996 (E_RNA) where: Base-Base interactions energy: -747.812 where: short stacking energy: -327.308 Base-Backbone interact. energy: 3.438 local terms energy: -347.772112 where: bonds (distance) C4'-P energy: -66.548 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -72.318 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -98.301 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: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1106.517512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.517512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.317512 (E_RNA) where: Base-Base interactions energy: -656.966 where: short stacking energy: -272.711 Base-Backbone interact. energy: -1.132 local terms energy: -297.218765 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -77.327 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: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1059.280647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.280647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.280647 (E_RNA) where: Base-Base interactions energy: -624.208 where: short stacking energy: -284.073 Base-Backbone interact. energy: -1.654 local terms energy: -289.418543 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -68.683 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -78.664 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: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -990.421644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.421644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.821644 (E_RNA) where: Base-Base interactions energy: -576.355 where: short stacking energy: -246.602 Base-Backbone interact. energy: -0.086 local terms energy: -266.380495 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -67.323 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: 159 Temperature: 1.300000 Total energy: -892.721880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.721880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.521880 (E_RNA) where: Base-Base interactions energy: -492.854 where: short stacking energy: -222.420 Base-Backbone interact. energy: 5.351 local terms energy: -254.018664 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -50.406 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -871.220769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.220769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.420769 (E_RNA) where: Base-Base interactions energy: -500.866 where: short stacking energy: -221.780 Base-Backbone interact. energy: 2.429 local terms energy: -226.983292 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -50.537 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1397.564138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.564138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.364138 (E_RNA) where: Base-Base interactions energy: -857.384 where: short stacking energy: -372.420 Base-Backbone interact. energy: -0.161 local terms energy: -388.819196 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -78.069 flat angles C4'-P-C4' energy: -75.037 flat angles P-C4'-P energy: -52.215 tors. eta vs tors. theta energy: -115.230 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1314.925928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.925928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.325928 (E_RNA) where: Base-Base interactions energy: -806.481 where: short stacking energy: -336.812 Base-Backbone interact. energy: -1.256 local terms energy: -359.589005 where: bonds (distance) C4'-P energy: -68.405 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -76.094 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -100.310 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1232.801561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.801561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.201561 (E_RNA) where: Base-Base interactions energy: -723.193 where: short stacking energy: -326.384 Base-Backbone interact. energy: 0.121 local terms energy: -362.129256 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -72.849 flat angles C4'-P-C4' energy: -74.629 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -99.658 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: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1179.393920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.393920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.193920 (E_RNA) where: Base-Base interactions energy: -697.663 where: short stacking energy: -309.984 Base-Backbone interact. energy: -1.165 local terms energy: -329.365738 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -76.750 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -92.996 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1234.642974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.642974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.442974 (E_RNA) where: Base-Base interactions energy: -726.741 where: short stacking energy: -311.584 Base-Backbone interact. energy: -1.673 local terms energy: -355.029041 where: bonds (distance) C4'-P energy: -57.583 bonds (distance) P-C4' energy: -62.572 flat angles C4'-P-C4' energy: -77.541 flat angles P-C4'-P energy: -61.718 tors. eta vs tors. theta energy: -95.614 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: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1101.082679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.082679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.482679 (E_RNA) where: Base-Base interactions energy: -647.406 where: short stacking energy: -288.917 Base-Backbone interact. energy: -3.120 local terms energy: -302.955900 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -70.628 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -70.743 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: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1053.125081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.125081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.525081 (E_RNA) where: Base-Base interactions energy: -611.620 where: short stacking energy: -261.609 Base-Backbone interact. energy: -0.332 local terms energy: -293.572757 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -75.979 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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1059.552107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.552107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.952107 (E_RNA) where: Base-Base interactions energy: -616.801 where: short stacking energy: -265.537 Base-Backbone interact. energy: -1.058 local terms energy: -294.093180 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -76.229 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -898.762025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.762025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.962025 (E_RNA) where: Base-Base interactions energy: -485.237 where: short stacking energy: -196.164 Base-Backbone interact. energy: -1.347 local terms energy: -266.378027 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: -57.982 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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -868.222907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.222907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.622907 (E_RNA) where: Base-Base interactions energy: -484.900 where: short stacking energy: -200.969 Base-Backbone interact. energy: 0.487 local terms energy: -236.209741 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -64.168 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -44.372 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1387.537762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.537762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.937762 (E_RNA) where: Base-Base interactions energy: -852.169 where: short stacking energy: -370.145 Base-Backbone interact. energy: -0.867 local terms energy: -386.901861 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -67.320 flat angles C4'-P-C4' energy: -77.730 flat angles P-C4'-P energy: -56.849 tors. eta vs tors. theta energy: -112.466 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: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1325.279889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.279889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.079889 (E_RNA) where: Base-Base interactions energy: -809.008 where: short stacking energy: -343.829 Base-Backbone interact. energy: 0.433 local terms energy: -365.504764 where: bonds (distance) C4'-P energy: -74.632 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -75.001 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -102.856 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1221.057330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.057330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.257330 (E_RNA) where: Base-Base interactions energy: -713.948 where: short stacking energy: -324.655 Base-Backbone interact. energy: -0.642 local terms energy: -360.667396 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -71.888 flat angles C4'-P-C4' energy: -76.807 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -97.422 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: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1234.554872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.554872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.354872 (E_RNA) where: Base-Base interactions energy: -748.904 where: short stacking energy: -327.694 Base-Backbone interact. energy: -0.717 local terms energy: -333.733930 where: bonds (distance) C4'-P energy: -62.950 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -68.769 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -98.655 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1134.668405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.668405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.068405 (E_RNA) where: Base-Base interactions energy: -640.124 where: short stacking energy: -265.074 Base-Backbone interact. energy: -0.436 local terms energy: -346.508677 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -73.137 flat angles C4'-P-C4' energy: -72.218 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -79.352 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1066.812485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.812485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.212485 (E_RNA) where: Base-Base interactions energy: -605.293 where: short stacking energy: -244.400 Base-Backbone interact. energy: -1.273 local terms energy: -312.646579 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -71.568 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -71.793 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1010.754418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.754418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.154418 (E_RNA) where: Base-Base interactions energy: -582.026 where: short stacking energy: -257.876 Base-Backbone interact. energy: -0.411 local terms energy: -280.716666 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -69.715 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1017.313335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.313335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.513335 (E_RNA) where: Base-Base interactions energy: -600.997 where: short stacking energy: -259.153 Base-Backbone interact. energy: 0.505 local terms energy: -271.020616 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -63.271 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -887.891101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.891101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.291101 (E_RNA) where: Base-Base interactions energy: -472.718 where: short stacking energy: -202.258 Base-Backbone interact. energy: -1.014 local terms energy: -266.559696 where: bonds (distance) C4'-P energy: -66.209 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -48.346 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: 161 Temperature: 1.350000 Total energy: -871.623356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.623356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.223356 (E_RNA) where: Base-Base interactions energy: -492.483 where: short stacking energy: -212.788 Base-Backbone interact. energy: 2.950 local terms energy: -232.690474 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -38.844 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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1390.986075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.986075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.186075 (E_RNA) where: Base-Base interactions energy: -887.108 where: short stacking energy: -353.476 Base-Backbone interact. energy: -1.651 local terms energy: -356.427545 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -79.406 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -112.088 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: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1323.878111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.878111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.278111 (E_RNA) where: Base-Base interactions energy: -815.947 where: short stacking energy: -326.365 Base-Backbone interact. energy: 1.872 local terms energy: -362.203612 where: bonds (distance) C4'-P energy: -67.349 bonds (distance) P-C4' energy: -68.174 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -55.094 tors. eta vs tors. theta energy: -98.469 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: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1244.535145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.535145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.335145 (E_RNA) where: Base-Base interactions energy: -740.768 where: short stacking energy: -315.822 Base-Backbone interact. energy: -0.707 local terms energy: -351.860192 where: bonds (distance) C4'-P energy: -68.944 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -88.564 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1196.453195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.453195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.253195 (E_RNA) where: Base-Base interactions energy: -702.252 where: short stacking energy: -315.370 Base-Backbone interact. energy: -0.440 local terms energy: -342.561540 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -80.254 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -92.391 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1090.645969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.645969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.045969 (E_RNA) where: Base-Base interactions energy: -620.478 where: short stacking energy: -294.454 Base-Backbone interact. energy: -1.516 local terms energy: -321.051159 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -83.667 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1111.216727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.216727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.016727 (E_RNA) where: Base-Base interactions energy: -640.772 where: short stacking energy: -274.699 Base-Backbone interact. energy: -2.885 local terms energy: -316.359459 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -83.498 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1045.897972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.897972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.497972 (E_RNA) where: Base-Base interactions energy: -593.483 where: short stacking energy: -268.432 Base-Backbone interact. energy: 2.671 local terms energy: -305.686248 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -72.873 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1030.481038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.481038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.681038 (E_RNA) where: Base-Base interactions energy: -590.707 where: short stacking energy: -255.959 Base-Backbone interact. energy: -0.151 local terms energy: -293.823643 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -73.086 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -71.018 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -889.874174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.874174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.474174 (E_RNA) where: Base-Base interactions energy: -501.222 where: short stacking energy: -203.767 Base-Backbone interact. energy: -0.378 local terms energy: -238.874020 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -41.729 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: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -878.983375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.983375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.383375 (E_RNA) where: Base-Base interactions energy: -469.704 where: short stacking energy: -198.480 Base-Backbone interact. energy: 2.240 local terms energy: -263.919307 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -41.878 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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1372.949732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.949732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.749732 (E_RNA) where: Base-Base interactions energy: -852.983 where: short stacking energy: -363.028 Base-Backbone interact. energy: 1.389 local terms energy: -370.156271 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -77.638 flat angles C4'-P-C4' energy: -80.630 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -103.568 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1280.417021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.417021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.217021 (E_RNA) where: Base-Base interactions energy: -765.827 where: short stacking energy: -323.446 Base-Backbone interact. energy: -0.562 local terms energy: -362.827954 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -49.082 tors. eta vs tors. theta energy: -108.273 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1275.156399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.156399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.956399 (E_RNA) where: Base-Base interactions energy: -782.304 where: short stacking energy: -324.339 Base-Backbone interact. energy: -1.756 local terms energy: -339.896794 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -71.140 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -99.102 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: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1168.113598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.113598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.913598 (E_RNA) where: Base-Base interactions energy: -672.655 where: short stacking energy: -294.308 Base-Backbone interact. energy: -1.178 local terms energy: -343.080519 where: bonds (distance) C4'-P energy: -70.043 bonds (distance) P-C4' energy: -72.228 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -47.746 tors. eta vs tors. theta energy: -86.831 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: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1130.440285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.440285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.840285 (E_RNA) where: Base-Base interactions energy: -675.875 where: short stacking energy: -298.319 Base-Backbone interact. energy: -1.805 local terms energy: -305.159918 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -65.658 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -83.914 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1108.949441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.949441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.549441 (E_RNA) where: Base-Base interactions energy: -639.581 where: short stacking energy: -282.069 Base-Backbone interact. energy: -2.179 local terms energy: -317.789583 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -77.859 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1036.566655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.566655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.766655 (E_RNA) where: Base-Base interactions energy: -592.133 where: short stacking energy: -274.167 Base-Backbone interact. energy: -1.120 local terms energy: -297.513204 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -65.772 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1028.223205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.223205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.023205 (E_RNA) where: Base-Base interactions energy: -602.676 where: short stacking energy: -242.189 Base-Backbone interact. energy: -0.410 local terms energy: -273.937685 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -61.109 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -60.549 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: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -952.014479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.014479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.614479 (E_RNA) where: Base-Base interactions energy: -522.224 where: short stacking energy: -217.666 Base-Backbone interact. energy: -1.058 local terms energy: -279.333101 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -56.204 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -845.434846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.434846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.834846 (E_RNA) where: Base-Base interactions energy: -449.122 where: short stacking energy: -185.383 Base-Backbone interact. energy: -1.560 local terms energy: -247.152348 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -64.617 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -30.596 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: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1380.138095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.138095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.738095 (E_RNA) where: Base-Base interactions energy: -838.054 where: short stacking energy: -340.675 Base-Backbone interact. energy: -1.901 local terms energy: -390.782811 where: bonds (distance) C4'-P energy: -81.007 bonds (distance) P-C4' energy: -75.120 flat angles C4'-P-C4' energy: -77.629 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -106.160 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1294.253461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.253461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.653461 (E_RNA) where: Base-Base interactions energy: -788.410 where: short stacking energy: -340.800 Base-Backbone interact. energy: -1.394 local terms energy: -356.849782 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -77.011 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -98.132 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: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1272.810492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.810492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.410492 (E_RNA) where: Base-Base interactions energy: -789.277 where: short stacking energy: -335.714 Base-Backbone interact. energy: 1.971 local terms energy: -336.104400 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -99.123 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1162.206818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.206818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.006818 (E_RNA) where: Base-Base interactions energy: -706.345 where: short stacking energy: -290.816 Base-Backbone interact. energy: 0.436 local terms energy: -305.098389 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -83.011 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1141.185917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.185917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.985917 (E_RNA) where: Base-Base interactions energy: -671.266 where: short stacking energy: -295.847 Base-Backbone interact. energy: -1.724 local terms energy: -316.995845 where: bonds (distance) C4'-P energy: -66.563 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -75.592 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: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1099.569639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.569639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.769639 (E_RNA) where: Base-Base interactions energy: -637.505 where: short stacking energy: -253.153 Base-Backbone interact. energy: 0.602 local terms energy: -316.866632 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -77.747 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -69.781 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1053.550925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.550925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.750925 (E_RNA) where: Base-Base interactions energy: -620.941 where: short stacking energy: -250.649 Base-Backbone interact. energy: 0.167 local terms energy: -286.977013 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -58.608 flat angles C4'-P-C4' energy: -68.585 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -64.549 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -957.502127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.502127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.702127 (E_RNA) where: Base-Base interactions energy: -533.290 where: short stacking energy: -248.977 Base-Backbone interact. energy: 0.246 local terms energy: -278.658813 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -67.167 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -929.728048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.728048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.128048 (E_RNA) where: Base-Base interactions energy: -541.506 where: short stacking energy: -223.595 Base-Backbone interact. energy: -0.778 local terms energy: -239.844272 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -71.261 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -48.474 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -877.664895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.664895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.064895 (E_RNA) where: Base-Base interactions energy: -470.358 where: short stacking energy: -206.991 Base-Backbone interact. energy: -0.966 local terms energy: -258.740470 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -64.891 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -39.709 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1367.622488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.622488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.222488 (E_RNA) where: Base-Base interactions energy: -851.184 where: short stacking energy: -348.336 Base-Backbone interact. energy: -1.451 local terms energy: -365.587611 where: bonds (distance) C4'-P energy: -73.374 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -75.623 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -108.022 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1293.783043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.783043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.983043 (E_RNA) where: Base-Base interactions energy: -800.503 where: short stacking energy: -342.874 Base-Backbone interact. energy: -0.720 local terms energy: -346.760106 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -97.916 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: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1242.462801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.462801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.262801 (E_RNA) where: Base-Base interactions energy: -747.933 where: short stacking energy: -328.837 Base-Backbone interact. energy: -1.158 local terms energy: -342.171597 where: bonds (distance) C4'-P energy: -63.915 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -98.680 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: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1154.280794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.280794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.680794 (E_RNA) where: Base-Base interactions energy: -667.440 where: short stacking energy: -275.764 Base-Backbone interact. energy: -0.170 local terms energy: -339.070338 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -81.743 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1146.450139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.450139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.650139 (E_RNA) where: Base-Base interactions energy: -666.405 where: short stacking energy: -297.500 Base-Backbone interact. energy: -0.141 local terms energy: -334.104737 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -75.660 flat angles C4'-P-C4' energy: -77.305 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -90.077 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1117.898087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.898087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.498087 (E_RNA) where: Base-Base interactions energy: -669.943 where: short stacking energy: -260.408 Base-Backbone interact. energy: -0.946 local terms energy: -297.609125 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -67.095 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -82.825 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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1078.752653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.752653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.552653 (E_RNA) where: Base-Base interactions energy: -617.505 where: short stacking energy: -263.747 Base-Backbone interact. energy: -1.893 local terms energy: -308.154646 where: bonds (distance) C4'-P energy: -67.740 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -75.380 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -73.108 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -964.751907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.751907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.551907 (E_RNA) where: Base-Base interactions energy: -544.603 where: short stacking energy: -228.857 Base-Backbone interact. energy: -1.912 local terms energy: -267.037417 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -55.517 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -932.121955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.121955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.921955 (E_RNA) where: Base-Base interactions energy: -518.844 where: short stacking energy: -222.075 Base-Backbone interact. energy: -4.220 local terms energy: -266.858162 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -56.111 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -877.478289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.478289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.478289 (E_RNA) where: Base-Base interactions energy: -477.204 where: short stacking energy: -198.999 Base-Backbone interact. energy: 4.899 local terms energy: -261.173840 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -79.183 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -43.246 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1378.551713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.551713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.151713 (E_RNA) where: Base-Base interactions energy: -846.864 where: short stacking energy: -373.567 Base-Backbone interact. energy: -1.387 local terms energy: -380.901446 where: bonds (distance) C4'-P energy: -66.638 bonds (distance) P-C4' energy: -74.241 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -107.261 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1307.581003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.581003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.181003 (E_RNA) where: Base-Base interactions energy: -784.075 where: short stacking energy: -338.353 Base-Backbone interact. energy: 2.119 local terms energy: -376.224055 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -80.790 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -104.048 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1262.459784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.459784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.059784 (E_RNA) where: Base-Base interactions energy: -748.199 where: short stacking energy: -319.673 Base-Backbone interact. energy: -1.635 local terms energy: -363.225891 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -64.219 flat angles C4'-P-C4' energy: -77.007 flat angles P-C4'-P energy: -53.870 tors. eta vs tors. theta energy: -100.120 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1168.377622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.377622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.177622 (E_RNA) where: Base-Base interactions energy: -688.422 where: short stacking energy: -303.271 Base-Backbone interact. energy: -0.186 local terms energy: -328.569606 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -69.300 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -85.231 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1144.499262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.499262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.299262 (E_RNA) where: Base-Base interactions energy: -653.062 where: short stacking energy: -291.332 Base-Backbone interact. energy: 0.601 local terms energy: -340.838306 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -68.990 flat angles C4'-P-C4' energy: -76.795 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -88.424 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: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1103.388781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.388781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.988781 (E_RNA) where: Base-Base interactions energy: -647.449 where: short stacking energy: -256.383 Base-Backbone interact. energy: 0.205 local terms energy: -306.744284 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -78.870 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1035.365260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.365260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.165260 (E_RNA) where: Base-Base interactions energy: -596.538 where: short stacking energy: -234.920 Base-Backbone interact. energy: 0.301 local terms energy: -287.928760 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -71.483 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -60.635 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1039.123913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.123913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.923913 (E_RNA) where: Base-Base interactions energy: -594.735 where: short stacking energy: -250.849 Base-Backbone interact. energy: -0.776 local terms energy: -292.412271 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -67.718 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -942.262430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.262430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.462430 (E_RNA) where: Base-Base interactions energy: -526.789 where: short stacking energy: -230.930 Base-Backbone interact. energy: 0.584 local terms energy: -270.257434 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -64.325 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: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -865.350886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.350886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.550886 (E_RNA) where: Base-Base interactions energy: -482.166 where: short stacking energy: -221.684 Base-Backbone interact. energy: -1.450 local terms energy: -235.935121 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -54.542 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1370.863968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.863968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.063968 (E_RNA) where: Base-Base interactions energy: -837.395 where: short stacking energy: -367.331 Base-Backbone interact. energy: -0.951 local terms energy: -386.718623 where: bonds (distance) C4'-P energy: -76.800 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -75.939 flat angles P-C4'-P energy: -46.671 tors. eta vs tors. theta energy: -111.880 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1299.030444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.030444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.830444 (E_RNA) where: Base-Base interactions energy: -784.210 where: short stacking energy: -358.415 Base-Backbone interact. energy: 0.134 local terms energy: -363.755104 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -71.350 flat angles C4'-P-C4' energy: -73.790 flat angles P-C4'-P energy: -50.978 tors. eta vs tors. theta energy: -106.402 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: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1242.974920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.974920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.374920 (E_RNA) where: Base-Base interactions energy: -752.397 where: short stacking energy: -324.726 Base-Backbone interact. energy: -0.820 local terms energy: -342.158497 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -100.383 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1181.722728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.722728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.122728 (E_RNA) where: Base-Base interactions energy: -696.654 where: short stacking energy: -307.300 Base-Backbone interact. energy: -1.131 local terms energy: -336.337577 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -66.400 flat angles C4'-P-C4' energy: -72.112 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -89.549 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1159.006956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.006956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.806956 (E_RNA) where: Base-Base interactions energy: -678.763 where: short stacking energy: -300.842 Base-Backbone interact. energy: 0.160 local terms energy: -329.204060 where: bonds (distance) C4'-P energy: -73.827 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -85.992 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1049.541827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.541827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.741827 (E_RNA) where: Base-Base interactions energy: -618.068 where: short stacking energy: -263.220 Base-Backbone interact. energy: 2.691 local terms energy: -288.364116 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -68.889 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1051.468313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.468313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.868313 (E_RNA) where: Base-Base interactions energy: -611.734 where: short stacking energy: -259.693 Base-Backbone interact. energy: -0.820 local terms energy: -291.315119 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -64.865 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -69.686 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: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1054.507837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.507837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.307837 (E_RNA) where: Base-Base interactions energy: -593.179 where: short stacking energy: -250.715 Base-Backbone interact. energy: 0.428 local terms energy: -310.556271 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -66.557 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -77.775 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -886.409174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.409174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.409174 (E_RNA) where: Base-Base interactions energy: -483.107 where: short stacking energy: -217.345 Base-Backbone interact. energy: 0.570 local terms energy: -259.871406 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -57.133 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -886.162014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.162014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.362014 (E_RNA) where: Base-Base interactions energy: -494.090 where: short stacking energy: -212.916 Base-Backbone interact. energy: -2.926 local terms energy: -243.346045 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -52.387 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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1365.886387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.886387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.486387 (E_RNA) where: Base-Base interactions energy: -839.582 where: short stacking energy: -364.297 Base-Backbone interact. energy: -1.250 local terms energy: -375.654068 where: bonds (distance) C4'-P energy: -72.554 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -78.967 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -108.480 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1303.391740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.391740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.791740 (E_RNA) where: Base-Base interactions energy: -792.677 where: short stacking energy: -339.494 Base-Backbone interact. energy: -0.060 local terms energy: -363.054857 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -66.244 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -108.230 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: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1274.137529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.137529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.737529 (E_RNA) where: Base-Base interactions energy: -768.370 where: short stacking energy: -329.439 Base-Backbone interact. energy: -0.639 local terms energy: -355.728037 where: bonds (distance) C4'-P energy: -66.330 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -90.472 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1173.913977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.913977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.713977 (E_RNA) where: Base-Base interactions energy: -675.803 where: short stacking energy: -291.144 Base-Backbone interact. energy: -1.792 local terms energy: -345.119729 where: bonds (distance) C4'-P energy: -70.549 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -71.570 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -84.514 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1138.616855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.616855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.416855 (E_RNA) where: Base-Base interactions energy: -658.731 where: short stacking energy: -292.336 Base-Backbone interact. energy: -1.666 local terms energy: -327.019630 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -72.465 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -92.326 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1030.372572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.372572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.372572 (E_RNA) where: Base-Base interactions energy: -583.714 where: short stacking energy: -241.482 Base-Backbone interact. energy: -1.062 local terms energy: -301.595876 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -74.927 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -47.632 tors. eta vs tors. theta energy: -56.875 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1042.816118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.816118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.816118 (E_RNA) where: Base-Base interactions energy: -591.906 where: short stacking energy: -242.731 Base-Backbone interact. energy: -1.055 local terms energy: -305.855144 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -69.799 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -67.285 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1016.737797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.737797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.937797 (E_RNA) where: Base-Base interactions energy: -585.071 where: short stacking energy: -236.863 Base-Backbone interact. energy: 0.275 local terms energy: -286.142186 where: bonds (distance) C4'-P energy: -58.913 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -60.622 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -899.798676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.798676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.198676 (E_RNA) where: Base-Base interactions energy: -481.597 where: short stacking energy: -212.533 Base-Backbone interact. energy: 0.521 local terms energy: -271.122265 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -54.396 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: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -877.059513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.059513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.859513 (E_RNA) where: Base-Base interactions energy: -466.551 where: short stacking energy: -200.484 Base-Backbone interact. energy: -2.055 local terms energy: -257.253306 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -48.465 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: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1363.872224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.872224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.672224 (E_RNA) where: Base-Base interactions energy: -831.266 where: short stacking energy: -369.512 Base-Backbone interact. energy: -1.712 local terms energy: -379.694812 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -70.168 flat angles C4'-P-C4' energy: -83.292 flat angles P-C4'-P energy: -50.927 tors. eta vs tors. theta energy: -110.186 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1350.739171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.739171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.539171 (E_RNA) where: Base-Base interactions energy: -811.489 where: short stacking energy: -366.567 Base-Backbone interact. energy: -0.136 local terms energy: -387.914310 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -72.997 flat angles C4'-P-C4' energy: -82.487 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -118.496 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1285.463547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.463547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.063547 (E_RNA) where: Base-Base interactions energy: -767.895 where: short stacking energy: -332.381 Base-Backbone interact. energy: -2.585 local terms energy: -365.583144 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -70.893 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -100.921 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1187.109757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.109757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.309757 (E_RNA) where: Base-Base interactions energy: -696.580 where: short stacking energy: -301.922 Base-Backbone interact. energy: 1.543 local terms energy: -346.273401 where: bonds (distance) C4'-P energy: -74.026 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -50.878 tors. eta vs tors. theta energy: -82.281 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1146.638547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.638547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.438547 (E_RNA) where: Base-Base interactions energy: -673.721 where: short stacking energy: -293.561 Base-Backbone interact. energy: -1.330 local terms energy: -320.387311 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -85.461 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1072.914133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.914133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.514133 (E_RNA) where: Base-Base interactions energy: -615.905 where: short stacking energy: -280.430 Base-Backbone interact. energy: 2.090 local terms energy: -309.699108 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -77.028 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -74.124 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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1052.994419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.994419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.994419 (E_RNA) where: Base-Base interactions energy: -618.644 where: short stacking energy: -251.725 Base-Backbone interact. energy: -1.954 local terms energy: -288.396900 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -64.552 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1036.634820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.634820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.034820 (E_RNA) where: Base-Base interactions energy: -618.969 where: short stacking energy: -276.559 Base-Backbone interact. energy: 0.155 local terms energy: -270.220672 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -70.025 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -914.592630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.592630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.192630 (E_RNA) where: Base-Base interactions energy: -505.522 where: short stacking energy: -208.437 Base-Backbone interact. energy: 0.362 local terms energy: -260.033145 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -53.080 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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -887.800136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.800136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.600136 (E_RNA) where: Base-Base interactions energy: -493.179 where: short stacking energy: -209.469 Base-Backbone interact. energy: -2.131 local terms energy: -241.289914 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -49.016 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1371.454681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.454681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.254681 (E_RNA) where: Base-Base interactions energy: -845.387 where: short stacking energy: -350.270 Base-Backbone interact. energy: -1.094 local terms energy: -373.773713 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -72.603 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -120.663 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: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1301.743959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.743959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.543959 (E_RNA) where: Base-Base interactions energy: -790.039 where: short stacking energy: -346.970 Base-Backbone interact. energy: -1.143 local terms energy: -359.361201 where: bonds (distance) C4'-P energy: -73.260 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -53.114 tors. eta vs tors. theta energy: -103.868 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1303.968667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.968667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.768667 (E_RNA) where: Base-Base interactions energy: -793.237 where: short stacking energy: -342.791 Base-Backbone interact. energy: 0.012 local terms energy: -359.543380 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -75.778 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -97.336 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1185.270680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.270680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.870680 (E_RNA) where: Base-Base interactions energy: -694.952 where: short stacking energy: -297.521 Base-Backbone interact. energy: -0.108 local terms energy: -340.811036 where: bonds (distance) C4'-P energy: -66.366 bonds (distance) P-C4' energy: -60.924 flat angles C4'-P-C4' energy: -82.001 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -85.223 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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1155.810195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.810195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.210195 (E_RNA) where: Base-Base interactions energy: -675.712 where: short stacking energy: -303.559 Base-Backbone interact. energy: -0.888 local terms energy: -331.610638 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -73.138 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -91.869 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1081.002432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.002432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.802432 (E_RNA) where: Base-Base interactions energy: -639.635 where: short stacking energy: -284.673 Base-Backbone interact. energy: 1.072 local terms energy: -291.239777 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -83.081 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: 170 Temperature: 1.200000 Total energy: -1027.559251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.559251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.959251 (E_RNA) where: Base-Base interactions energy: -610.778 where: short stacking energy: -244.096 Base-Backbone interact. energy: -1.535 local terms energy: -267.646819 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -63.483 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1029.911620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.911620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.711620 (E_RNA) where: Base-Base interactions energy: -583.163 where: short stacking energy: -233.539 Base-Backbone interact. energy: -1.658 local terms energy: -293.890016 where: bonds (distance) C4'-P energy: -75.916 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -64.581 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: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -897.711943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.711943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.111943 (E_RNA) where: Base-Base interactions energy: -492.681 where: short stacking energy: -208.328 Base-Backbone interact. energy: -0.368 local terms energy: -257.062122 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -64.309 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -49.990 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -850.372067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.372067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.772067 (E_RNA) where: Base-Base interactions energy: -463.488 where: short stacking energy: -188.337 Base-Backbone interact. energy: -0.448 local terms energy: -238.836749 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -36.077 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: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1348.930403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.930403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.530403 (E_RNA) where: Base-Base interactions energy: -823.879 where: short stacking energy: -352.747 Base-Backbone interact. energy: 0.403 local terms energy: -376.054228 where: bonds (distance) C4'-P energy: -71.546 bonds (distance) P-C4' energy: -62.968 flat angles C4'-P-C4' energy: -79.487 flat angles P-C4'-P energy: -49.926 tors. eta vs tors. theta energy: -112.127 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: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1322.297029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.297029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.697029 (E_RNA) where: Base-Base interactions energy: -801.949 where: short stacking energy: -344.875 Base-Backbone interact. energy: -1.294 local terms energy: -371.454263 where: bonds (distance) C4'-P energy: -67.359 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -77.279 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -113.037 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: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1299.940561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.940561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.540561 (E_RNA) where: Base-Base interactions energy: -778.862 where: short stacking energy: -337.235 Base-Backbone interact. energy: 0.017 local terms energy: -371.696330 where: bonds (distance) C4'-P energy: -68.553 bonds (distance) P-C4' energy: -64.375 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -54.673 tors. eta vs tors. theta energy: -103.125 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: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1196.328156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.328156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.928156 (E_RNA) where: Base-Base interactions energy: -695.443 where: short stacking energy: -304.103 Base-Backbone interact. energy: -1.422 local terms energy: -350.062502 where: bonds (distance) C4'-P energy: -72.306 bonds (distance) P-C4' energy: -70.239 flat angles C4'-P-C4' energy: -77.899 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -77.461 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: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1139.400178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.400178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.000178 (E_RNA) where: Base-Base interactions energy: -665.433 where: short stacking energy: -282.822 Base-Backbone interact. energy: -0.488 local terms energy: -324.078645 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -79.945 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1086.011430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.011430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.011430 (E_RNA) where: Base-Base interactions energy: -637.881 where: short stacking energy: -284.578 Base-Backbone interact. energy: 0.247 local terms energy: -304.377858 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -74.517 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: 171 Temperature: 1.200000 Total energy: -1024.084404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.084404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.884404 (E_RNA) where: Base-Base interactions energy: -576.111 where: short stacking energy: -227.668 Base-Backbone interact. energy: -1.614 local terms energy: -295.159842 where: bonds (distance) C4'-P energy: -61.639 bonds (distance) P-C4' energy: -75.415 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -47.995 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: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1018.116540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.116540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.516540 (E_RNA) where: Base-Base interactions energy: -580.112 where: short stacking energy: -244.139 Base-Backbone interact. energy: -1.593 local terms energy: -288.812138 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -63.033 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -902.226950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.226950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.026950 (E_RNA) where: Base-Base interactions energy: -494.053 where: short stacking energy: -214.342 Base-Backbone interact. energy: -0.438 local terms energy: -256.536148 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -49.720 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -845.465696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.465696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.465696 (E_RNA) where: Base-Base interactions energy: -458.955 where: short stacking energy: -186.824 Base-Backbone interact. energy: -0.552 local terms energy: -241.958836 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -32.539 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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1324.739967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.739967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.539967 (E_RNA) where: Base-Base interactions energy: -792.940 where: short stacking energy: -355.752 Base-Backbone interact. energy: -1.679 local terms energy: -378.921182 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -74.429 flat angles C4'-P-C4' energy: -72.310 flat angles P-C4'-P energy: -57.301 tors. eta vs tors. theta energy: -107.050 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1338.860420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.860420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.460420 (E_RNA) where: Base-Base interactions energy: -826.325 where: short stacking energy: -350.798 Base-Backbone interact. energy: -1.715 local terms energy: -361.420337 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -66.874 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -56.814 tors. eta vs tors. theta energy: -108.432 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1299.340056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.340056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.940056 (E_RNA) where: Base-Base interactions energy: -787.128 where: short stacking energy: -357.455 Base-Backbone interact. energy: -0.926 local terms energy: -361.886208 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -77.336 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -108.052 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1177.783979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.783979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.583979 (E_RNA) where: Base-Base interactions energy: -729.868 where: short stacking energy: -328.085 Base-Backbone interact. energy: 4.154 local terms energy: -300.869862 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -80.922 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1116.500948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.500948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.700948 (E_RNA) where: Base-Base interactions energy: -650.196 where: short stacking energy: -286.187 Base-Backbone interact. energy: -2.940 local terms energy: -317.564674 where: bonds (distance) C4'-P energy: -66.414 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -79.541 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1109.440627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.440627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.040627 (E_RNA) where: Base-Base interactions energy: -647.748 where: short stacking energy: -290.804 Base-Backbone interact. energy: -0.838 local terms energy: -311.454205 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -66.303 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -77.148 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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1061.183901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.183901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.983901 (E_RNA) where: Base-Base interactions energy: -600.124 where: short stacking energy: -258.780 Base-Backbone interact. energy: -0.696 local terms energy: -309.164124 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -75.663 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1018.186346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.186346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.986346 (E_RNA) where: Base-Base interactions energy: -592.116 where: short stacking energy: -243.705 Base-Backbone interact. energy: -0.923 local terms energy: -282.947266 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -66.142 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -66.599 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -885.456875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.456875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.656875 (E_RNA) where: Base-Base interactions energy: -477.818 where: short stacking energy: -190.881 Base-Backbone interact. energy: -1.416 local terms energy: -260.422501 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -54.133 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -864.563709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.563709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.763709 (E_RNA) where: Base-Base interactions energy: -478.028 where: short stacking energy: -213.393 Base-Backbone interact. energy: -0.811 local terms energy: -239.924942 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -39.160 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: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1364.552420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.552420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.152420 (E_RNA) where: Base-Base interactions energy: -824.704 where: short stacking energy: -357.833 Base-Backbone interact. energy: -0.722 local terms energy: -389.726348 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -76.771 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -113.427 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1351.558378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.558378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.158378 (E_RNA) where: Base-Base interactions energy: -839.494 where: short stacking energy: -354.616 Base-Backbone interact. energy: 0.792 local terms energy: -363.456778 where: bonds (distance) C4'-P energy: -70.952 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -73.518 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -110.897 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1292.475731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.475731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.075731 (E_RNA) where: Base-Base interactions energy: -790.046 where: short stacking energy: -315.432 Base-Backbone interact. energy: -1.159 local terms energy: -351.870995 where: bonds (distance) C4'-P energy: -68.091 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -105.222 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: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1173.156798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.156798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.156798 (E_RNA) where: Base-Base interactions energy: -718.568 where: short stacking energy: -311.867 Base-Backbone interact. energy: 0.653 local terms energy: -311.242299 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -67.614 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -89.168 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1140.874149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.874149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.674149 (E_RNA) where: Base-Base interactions energy: -695.054 where: short stacking energy: -304.026 Base-Backbone interact. energy: -0.515 local terms energy: -294.105391 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -66.647 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -77.598 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: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1123.655584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.655584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.855584 (E_RNA) where: Base-Base interactions energy: -669.215 where: short stacking energy: -280.573 Base-Backbone interact. energy: -0.975 local terms energy: -307.665543 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -83.577 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1085.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.407459 (E_RNA) where: Base-Base interactions energy: -602.060 where: short stacking energy: -256.564 Base-Backbone interact. energy: -0.399 local terms energy: -334.948473 where: bonds (distance) C4'-P energy: -73.680 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -83.341 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1021.756970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.756970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.356970 (E_RNA) where: Base-Base interactions energy: -580.894 where: short stacking energy: -242.669 Base-Backbone interact. energy: -0.338 local terms energy: -291.125276 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -66.874 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -57.029 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: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -859.430067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.430067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.230067 (E_RNA) where: Base-Base interactions energy: -473.676 where: short stacking energy: -210.215 Base-Backbone interact. energy: 2.567 local terms energy: -237.121033 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -46.828 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -842.100340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.100340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.300340 (E_RNA) where: Base-Base interactions energy: -462.978 where: short stacking energy: -200.240 Base-Backbone interact. energy: 3.637 local terms energy: -236.958796 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -35.201 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1384.164221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.164221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.764221 (E_RNA) where: Base-Base interactions energy: -834.202 where: short stacking energy: -357.288 Base-Backbone interact. energy: -2.358 local terms energy: -398.204522 where: bonds (distance) C4'-P energy: -76.433 bonds (distance) P-C4' energy: -73.652 flat angles C4'-P-C4' energy: -79.447 flat angles P-C4'-P energy: -58.535 tors. eta vs tors. theta energy: -110.138 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: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1317.565977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.565977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.365977 (E_RNA) where: Base-Base interactions energy: -803.987 where: short stacking energy: -349.750 Base-Backbone interact. energy: -1.007 local terms energy: -361.372744 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -71.013 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -49.455 tors. eta vs tors. theta energy: -108.865 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1286.426763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.426763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.026763 (E_RNA) where: Base-Base interactions energy: -778.970 where: short stacking energy: -322.827 Base-Backbone interact. energy: -2.182 local terms energy: -355.874870 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -68.382 flat angles C4'-P-C4' energy: -82.777 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -103.303 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1166.395384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.395384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.995384 (E_RNA) where: Base-Base interactions energy: -686.383 where: short stacking energy: -298.539 Base-Backbone interact. energy: -0.741 local terms energy: -329.871030 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -76.001 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -88.640 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: 174 Temperature: 1.100000 Total energy: -1138.232656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.232656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.032656 (E_RNA) where: Base-Base interactions energy: -664.270 where: short stacking energy: -271.097 Base-Backbone interact. energy: -2.470 local terms energy: -320.292559 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -74.919 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -85.766 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1123.380875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.380875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.180875 (E_RNA) where: Base-Base interactions energy: -658.609 where: short stacking energy: -276.162 Base-Backbone interact. energy: -1.234 local terms energy: -312.337751 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -81.389 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1064.588065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.588065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.988065 (E_RNA) where: Base-Base interactions energy: -627.979 where: short stacking energy: -271.797 Base-Backbone interact. energy: -1.034 local terms energy: -287.975331 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -72.173 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -72.090 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: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -987.531704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.531704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.131704 (E_RNA) where: Base-Base interactions energy: -574.994 where: short stacking energy: -240.943 Base-Backbone interact. energy: -1.000 local terms energy: -262.137959 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -58.284 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -884.212942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.212942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.012942 (E_RNA) where: Base-Base interactions energy: -469.535 where: short stacking energy: -205.881 Base-Backbone interact. energy: 0.364 local terms energy: -263.841537 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -41.417 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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -837.813124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.813124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.613124 (E_RNA) where: Base-Base interactions energy: -459.334 where: short stacking energy: -188.229 Base-Backbone interact. energy: -1.875 local terms energy: -225.404227 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -31.875 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: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1383.158973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.158973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.558973 (E_RNA) where: Base-Base interactions energy: -848.457 where: short stacking energy: -361.931 Base-Backbone interact. energy: -2.102 local terms energy: -384.999643 where: bonds (distance) C4'-P energy: -77.093 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -78.454 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -113.155 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1307.403748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.403748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.003748 (E_RNA) where: Base-Base interactions energy: -791.504 where: short stacking energy: -360.215 Base-Backbone interact. energy: -0.129 local terms energy: -366.369870 where: bonds (distance) C4'-P energy: -73.594 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -71.966 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -103.047 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1287.262194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.262194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.062194 (E_RNA) where: Base-Base interactions energy: -773.924 where: short stacking energy: -335.476 Base-Backbone interact. energy: -1.899 local terms energy: -360.239293 where: bonds (distance) C4'-P energy: -67.430 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -74.436 flat angles P-C4'-P energy: -49.285 tors. eta vs tors. theta energy: -99.855 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: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1208.917424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.917424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.517424 (E_RNA) where: Base-Base interactions energy: -728.487 where: short stacking energy: -304.322 Base-Backbone interact. energy: -1.802 local terms energy: -329.228583 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -77.335 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -86.164 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: 175 Temperature: 1.100000 Total energy: -1121.414439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.414439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.014439 (E_RNA) where: Base-Base interactions energy: -654.383 where: short stacking energy: -296.578 Base-Backbone interact. energy: 2.739 local terms energy: -320.370340 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -75.068 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -76.608 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: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1116.056482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.056482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.856482 (E_RNA) where: Base-Base interactions energy: -639.268 where: short stacking energy: -287.453 Base-Backbone interact. energy: -3.230 local terms energy: -322.358399 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -83.988 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -81.159 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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1028.202963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.202963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.202963 (E_RNA) where: Base-Base interactions energy: -589.331 where: short stacking energy: -239.912 Base-Backbone interact. energy: -0.260 local terms energy: -294.612607 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -58.698 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1004.099423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.099423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.299423 (E_RNA) where: Base-Base interactions energy: -581.686 where: short stacking energy: -256.368 Base-Backbone interact. energy: 2.887 local terms energy: -279.500146 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -62.975 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: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -890.626037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.626037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.426037 (E_RNA) where: Base-Base interactions energy: -483.246 where: short stacking energy: -197.488 Base-Backbone interact. energy: 2.222 local terms energy: -267.401939 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -42.990 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: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -876.405473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.405473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.605473 (E_RNA) where: Base-Base interactions energy: -483.017 where: short stacking energy: -207.045 Base-Backbone interact. energy: -1.850 local terms energy: -245.738363 where: bonds (distance) C4'-P energy: -62.351 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -47.291 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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1381.279630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.279630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.879630 (E_RNA) where: Base-Base interactions energy: -860.045 where: short stacking energy: -366.619 Base-Backbone interact. energy: -1.634 local terms energy: -370.199800 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -76.953 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -112.853 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1294.455407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.455407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.255407 (E_RNA) where: Base-Base interactions energy: -779.242 where: short stacking energy: -320.701 Base-Backbone interact. energy: -1.201 local terms energy: -362.812661 where: bonds (distance) C4'-P energy: -67.228 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -73.533 flat angles P-C4'-P energy: -52.544 tors. eta vs tors. theta energy: -104.710 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1277.868213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.868213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.668213 (E_RNA) where: Base-Base interactions energy: -771.183 where: short stacking energy: -336.577 Base-Backbone interact. energy: 4.583 local terms energy: -360.067303 where: bonds (distance) C4'-P energy: -72.189 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -79.121 flat angles P-C4'-P energy: -54.827 tors. eta vs tors. theta energy: -99.255 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1234.766342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.766342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.366342 (E_RNA) where: Base-Base interactions energy: -750.464 where: short stacking energy: -332.494 Base-Backbone interact. energy: 2.363 local terms energy: -337.264708 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -94.388 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: 176 Temperature: 1.100000 Total energy: -1145.759029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.759029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.559029 (E_RNA) where: Base-Base interactions energy: -677.570 where: short stacking energy: -309.353 Base-Backbone interact. energy: -0.798 local terms energy: -316.190767 where: bonds (distance) C4'-P energy: -67.856 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -85.316 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1093.280947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.280947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.880947 (E_RNA) where: Base-Base interactions energy: -628.210 where: short stacking energy: -269.498 Base-Backbone interact. energy: 1.018 local terms energy: -316.688897 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -71.572 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -92.275 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1055.385373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.385373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.385373 (E_RNA) where: Base-Base interactions energy: -605.185 where: short stacking energy: -270.195 Base-Backbone interact. energy: 1.664 local terms energy: -307.863860 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -76.848 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1003.898070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.898070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.498070 (E_RNA) where: Base-Base interactions energy: -592.683 where: short stacking energy: -249.926 Base-Backbone interact. energy: -0.466 local terms energy: -261.349263 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -72.479 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -62.824 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -881.828726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.828726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.228726 (E_RNA) where: Base-Base interactions energy: -483.713 where: short stacking energy: -209.895 Base-Backbone interact. energy: 4.237 local terms energy: -254.752822 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -67.195 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.954 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -868.628688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.628688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.628688 (E_RNA) where: Base-Base interactions energy: -480.232 where: short stacking energy: -208.966 Base-Backbone interact. energy: -0.487 local terms energy: -243.909872 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -49.970 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1369.356848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.356848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.756848 (E_RNA) where: Base-Base interactions energy: -836.624 where: short stacking energy: -355.081 Base-Backbone interact. energy: -2.378 local terms energy: -382.754846 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -59.159 tors. eta vs tors. theta energy: -109.171 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1310.857852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.857852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.257852 (E_RNA) where: Base-Base interactions energy: -791.102 where: short stacking energy: -339.882 Base-Backbone interact. energy: 0.143 local terms energy: -372.298867 where: bonds (distance) C4'-P energy: -65.557 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -105.862 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1251.067853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.067853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.867853 (E_RNA) where: Base-Base interactions energy: -746.427 where: short stacking energy: -331.008 Base-Backbone interact. energy: -0.842 local terms energy: -352.599526 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -101.102 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1211.921969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.921969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.721969 (E_RNA) where: Base-Base interactions energy: -723.045 where: short stacking energy: -314.053 Base-Backbone interact. energy: -3.794 local terms energy: -333.883369 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -87.680 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1120.932129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.932129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.532129 (E_RNA) where: Base-Base interactions energy: -664.076 where: short stacking energy: -264.565 Base-Backbone interact. energy: 4.046 local terms energy: -311.502949 where: bonds (distance) C4'-P energy: -68.371 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -70.510 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -64.977 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1089.884643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.884643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.284643 (E_RNA) where: Base-Base interactions energy: -629.545 where: short stacking energy: -271.127 Base-Backbone interact. energy: -0.850 local terms energy: -311.889725 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -64.690 flat angles C4'-P-C4' energy: -69.191 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -76.268 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1061.558061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.558061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.358061 (E_RNA) where: Base-Base interactions energy: -621.671 where: short stacking energy: -278.540 Base-Backbone interact. energy: -0.360 local terms energy: -297.327607 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -83.050 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -986.328571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.328571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.928571 (E_RNA) where: Base-Base interactions energy: -577.436 where: short stacking energy: -220.188 Base-Backbone interact. energy: 2.350 local terms energy: -261.842628 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -74.943 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -47.711 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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -898.495419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.495419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.695419 (E_RNA) where: Base-Base interactions energy: -500.933 where: short stacking energy: -217.741 Base-Backbone interact. energy: -1.273 local terms energy: -250.489870 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -49.352 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -857.001834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.001834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.401834 (E_RNA) where: Base-Base interactions energy: -479.318 where: short stacking energy: -200.991 Base-Backbone interact. energy: -1.724 local terms energy: -228.360162 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -35.859 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: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1339.524253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.524253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.324253 (E_RNA) where: Base-Base interactions energy: -809.095 where: short stacking energy: -322.495 Base-Backbone interact. energy: -1.114 local terms energy: -378.115249 where: bonds (distance) C4'-P energy: -73.295 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -80.062 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -105.716 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1294.181704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.181704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.981704 (E_RNA) where: Base-Base interactions energy: -787.702 where: short stacking energy: -332.313 Base-Backbone interact. energy: -0.363 local terms energy: -354.916499 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -74.685 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -102.270 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: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1243.896190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.896190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.296190 (E_RNA) where: Base-Base interactions energy: -768.533 where: short stacking energy: -334.309 Base-Backbone interact. energy: -1.080 local terms energy: -326.683380 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -92.335 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: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1229.593203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.593203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.593203 (E_RNA) where: Base-Base interactions energy: -734.272 where: short stacking energy: -299.156 Base-Backbone interact. energy: -1.482 local terms energy: -349.838872 where: bonds (distance) C4'-P energy: -75.348 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -50.443 tors. eta vs tors. theta energy: -81.501 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: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1150.951837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.951837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.351837 (E_RNA) where: Base-Base interactions energy: -664.256 where: short stacking energy: -276.144 Base-Backbone interact. energy: -1.158 local terms energy: -337.938263 where: bonds (distance) C4'-P energy: -67.747 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -72.453 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -85.554 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1075.894494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.894494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.494494 (E_RNA) where: Base-Base interactions energy: -610.473 where: short stacking energy: -275.005 Base-Backbone interact. energy: -1.863 local terms energy: -314.159165 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -70.543 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -81.861 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: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1043.614009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.614009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.414009 (E_RNA) where: Base-Base interactions energy: -616.768 where: short stacking energy: -272.821 Base-Backbone interact. energy: -0.148 local terms energy: -284.498381 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -69.317 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1034.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.201501 (E_RNA) where: Base-Base interactions energy: -591.949 where: short stacking energy: -247.884 Base-Backbone interact. energy: -0.551 local terms energy: -292.700870 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -71.622 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -68.909 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -929.085948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.085948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.685948 (E_RNA) where: Base-Base interactions energy: -510.741 where: short stacking energy: -216.434 Base-Backbone interact. energy: -1.910 local terms energy: -267.034412 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -52.583 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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -845.511305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.511305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.511305 (E_RNA) where: Base-Base interactions energy: -467.628 where: short stacking energy: -189.683 Base-Backbone interact. energy: -1.687 local terms energy: -232.196383 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -34.652 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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1369.255087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.255087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.055087 (E_RNA) where: Base-Base interactions energy: -853.251 where: short stacking energy: -359.159 Base-Backbone interact. energy: -1.658 local terms energy: -363.145612 where: bonds (distance) C4'-P energy: -73.945 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -110.807 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: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1255.318404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.318404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.118404 (E_RNA) where: Base-Base interactions energy: -741.493 where: short stacking energy: -322.339 Base-Backbone interact. energy: -1.400 local terms energy: -361.225082 where: bonds (distance) C4'-P energy: -69.033 bonds (distance) P-C4' energy: -70.774 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -97.130 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1274.959096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.959096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.759096 (E_RNA) where: Base-Base interactions energy: -765.705 where: short stacking energy: -323.755 Base-Backbone interact. energy: -0.027 local terms energy: -358.027228 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -77.902 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -101.755 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1255.563772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.563772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.763772 (E_RNA) where: Base-Base interactions energy: -768.876 where: short stacking energy: -324.051 Base-Backbone interact. energy: -0.590 local terms energy: -340.298057 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -81.760 flat angles P-C4'-P energy: -48.032 tors. eta vs tors. theta energy: -91.242 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: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1205.915858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.915858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.315858 (E_RNA) where: Base-Base interactions energy: -732.815 where: short stacking energy: -289.995 Base-Backbone interact. energy: -0.812 local terms energy: -324.689311 where: bonds (distance) C4'-P energy: -66.204 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -66.935 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -93.025 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1071.796906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.796906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.596906 (E_RNA) where: Base-Base interactions energy: -632.067 where: short stacking energy: -281.628 Base-Backbone interact. energy: -0.148 local terms energy: -288.382135 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -74.205 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1036.965880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.965880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.965880 (E_RNA) where: Base-Base interactions energy: -593.914 where: short stacking energy: -256.294 Base-Backbone interact. energy: 1.290 local terms energy: -300.342120 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -70.324 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -72.425 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1023.320511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.320511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.520511 (E_RNA) where: Base-Base interactions energy: -601.942 where: short stacking energy: -254.732 Base-Backbone interact. energy: -0.094 local terms energy: -275.484287 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -66.965 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -903.886657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.886657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.686657 (E_RNA) where: Base-Base interactions energy: -502.206 where: short stacking energy: -216.456 Base-Backbone interact. energy: -0.203 local terms energy: -259.277756 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -48.780 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -847.160642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.160642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.960642 (E_RNA) where: Base-Base interactions energy: -445.170 where: short stacking energy: -187.409 Base-Backbone interact. energy: -1.208 local terms energy: -249.582951 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -42.433 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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1371.894961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.894961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.694961 (E_RNA) where: Base-Base interactions energy: -851.593 where: short stacking energy: -347.470 Base-Backbone interact. energy: -0.775 local terms energy: -368.326565 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -76.598 flat angles C4'-P-C4' energy: -74.708 flat angles P-C4'-P energy: -64.592 tors. eta vs tors. theta energy: -96.291 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: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1261.332053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.332053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.132053 (E_RNA) where: Base-Base interactions energy: -740.707 where: short stacking energy: -306.252 Base-Backbone interact. energy: -0.536 local terms energy: -368.888820 where: bonds (distance) C4'-P energy: -68.372 bonds (distance) P-C4' energy: -77.741 flat angles C4'-P-C4' energy: -79.738 flat angles P-C4'-P energy: -53.186 tors. eta vs tors. theta energy: -89.852 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: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1253.930818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.930818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.730818 (E_RNA) where: Base-Base interactions energy: -765.470 where: short stacking energy: -306.853 Base-Backbone interact. energy: 0.769 local terms energy: -338.030485 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -68.088 flat angles C4'-P-C4' energy: -75.531 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -93.358 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1244.044706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.044706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.644706 (E_RNA) where: Base-Base interactions energy: -758.415 where: short stacking energy: -308.982 Base-Backbone interact. energy: 0.816 local terms energy: -337.045653 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -90.907 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: 180 Temperature: 1.100000 Total energy: -1221.553840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.553840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.753840 (E_RNA) where: Base-Base interactions energy: -755.206 where: short stacking energy: -320.570 Base-Backbone interact. energy: 1.565 local terms energy: -322.113278 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -72.031 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -95.704 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1080.222912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.222912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.622912 (E_RNA) where: Base-Base interactions energy: -619.165 where: short stacking energy: -270.296 Base-Backbone interact. energy: -0.995 local terms energy: -312.463304 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -67.121 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -76.581 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: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1078.445065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.445065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.045065 (E_RNA) where: Base-Base interactions energy: -645.102 where: short stacking energy: -275.551 Base-Backbone interact. energy: -1.073 local terms energy: -291.869158 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -62.333 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -89.454 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: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1019.122494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.122494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.922494 (E_RNA) where: Base-Base interactions energy: -578.374 where: short stacking energy: -250.293 Base-Backbone interact. energy: -1.411 local terms energy: -288.137087 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -70.747 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -907.129242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.129242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.529242 (E_RNA) where: Base-Base interactions energy: -503.610 where: short stacking energy: -213.989 Base-Backbone interact. energy: -0.627 local terms energy: -255.292103 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -56.688 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -849.007824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.007824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.607824 (E_RNA) where: Base-Base interactions energy: -467.578 where: short stacking energy: -194.883 Base-Backbone interact. energy: 3.649 local terms energy: -235.678654 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -33.866 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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1390.655851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.655851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.455851 (E_RNA) where: Base-Base interactions energy: -851.996 where: short stacking energy: -358.600 Base-Backbone interact. energy: -0.616 local terms energy: -386.844657 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -80.997 flat angles C4'-P-C4' energy: -82.602 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -107.293 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1289.435562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.435562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.235562 (E_RNA) where: Base-Base interactions energy: -782.080 where: short stacking energy: -336.088 Base-Backbone interact. energy: -1.590 local terms energy: -354.565393 where: bonds (distance) C4'-P energy: -74.776 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -71.052 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -101.788 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: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1238.180413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.180413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.180413 (E_RNA) where: Base-Base interactions energy: -743.035 where: short stacking energy: -320.026 Base-Backbone interact. energy: -0.487 local terms energy: -350.658824 where: bonds (distance) C4'-P energy: -72.735 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -90.709 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1229.943998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.943998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.743998 (E_RNA) where: Base-Base interactions energy: -733.123 where: short stacking energy: -312.843 Base-Backbone interact. energy: 0.606 local terms energy: -346.226747 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -71.280 flat angles C4'-P-C4' energy: -76.255 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -93.790 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1125.551538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.551538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.951538 (E_RNA) where: Base-Base interactions energy: -663.815 where: short stacking energy: -280.218 Base-Backbone interact. energy: -1.460 local terms energy: -312.677248 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -51.264 tors. eta vs tors. theta energy: -83.192 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1047.134304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.134304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.734304 (E_RNA) where: Base-Base interactions energy: -604.764 where: short stacking energy: -268.663 Base-Backbone interact. energy: 0.779 local terms energy: -293.749023 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -68.158 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1051.364692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.364692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.764692 (E_RNA) where: Base-Base interactions energy: -605.652 where: short stacking energy: -252.145 Base-Backbone interact. energy: -0.726 local terms energy: -297.386643 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -66.553 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1031.473213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.473213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.873213 (E_RNA) where: Base-Base interactions energy: -594.914 where: short stacking energy: -245.493 Base-Backbone interact. energy: -0.068 local terms energy: -288.890420 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -67.820 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -66.594 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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -861.015720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.015720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.615720 (E_RNA) where: Base-Base interactions energy: -450.984 where: short stacking energy: -185.057 Base-Backbone interact. energy: -1.098 local terms energy: -259.533682 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -65.432 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -46.760 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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -855.711506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.711506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.311506 (E_RNA) where: Base-Base interactions energy: -470.291 where: short stacking energy: -186.726 Base-Backbone interact. energy: -1.354 local terms energy: -234.666055 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -40.446 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1324.754947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.754947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.354947 (E_RNA) where: Base-Base interactions energy: -814.378 where: short stacking energy: -343.388 Base-Backbone interact. energy: -0.269 local terms energy: -360.707765 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -72.578 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -98.660 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: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1347.349829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.349829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.749829 (E_RNA) where: Base-Base interactions energy: -827.010 where: short stacking energy: -349.134 Base-Backbone interact. energy: -1.932 local terms energy: -370.808112 where: bonds (distance) C4'-P energy: -63.701 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -60.538 tors. eta vs tors. theta energy: -109.475 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1243.763017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.763017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.363017 (E_RNA) where: Base-Base interactions energy: -742.702 where: short stacking energy: -317.134 Base-Backbone interact. energy: -0.965 local terms energy: -350.696332 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -57.469 tors. eta vs tors. theta energy: -97.044 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1206.574801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.574801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.174801 (E_RNA) where: Base-Base interactions energy: -743.022 where: short stacking energy: -289.363 Base-Backbone interact. energy: -0.071 local terms energy: -314.081983 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -68.220 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -82.632 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: 182 Temperature: 1.100000 Total energy: -1137.926173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.926173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.726173 (E_RNA) where: Base-Base interactions energy: -670.279 where: short stacking energy: -301.272 Base-Backbone interact. energy: -1.390 local terms energy: -315.057423 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -85.312 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1075.962797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.962797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.762797 (E_RNA) where: Base-Base interactions energy: -619.108 where: short stacking energy: -265.868 Base-Backbone interact. energy: -1.209 local terms energy: -304.446311 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -73.858 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: 182 Temperature: 1.200000 Total energy: -1031.334226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.334226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.734226 (E_RNA) where: Base-Base interactions energy: -591.815 where: short stacking energy: -255.960 Base-Backbone interact. energy: 0.393 local terms energy: -292.311530 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -66.643 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -63.272 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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -979.227702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.227702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.627702 (E_RNA) where: Base-Base interactions energy: -543.355 where: short stacking energy: -254.356 Base-Backbone interact. energy: -1.417 local terms energy: -286.855061 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -74.463 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -882.352788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.352788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.752788 (E_RNA) where: Base-Base interactions energy: -474.447 where: short stacking energy: -200.504 Base-Backbone interact. energy: 0.522 local terms energy: -260.828430 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -45.813 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -871.049965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.049965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.649965 (E_RNA) where: Base-Base interactions energy: -485.005 where: short stacking energy: -205.863 Base-Backbone interact. energy: 1.678 local terms energy: -238.323295 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -45.509 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: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1354.366587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.366587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.966587 (E_RNA) where: Base-Base interactions energy: -844.685 where: short stacking energy: -352.913 Base-Backbone interact. energy: -1.710 local terms energy: -358.570886 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -80.427 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -105.049 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1341.590265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.590265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.190265 (E_RNA) where: Base-Base interactions energy: -817.233 where: short stacking energy: -340.248 Base-Backbone interact. energy: -1.533 local terms energy: -373.424054 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -64.487 flat angles C4'-P-C4' energy: -77.308 flat angles P-C4'-P energy: -58.503 tors. eta vs tors. theta energy: -105.237 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1270.625845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.625845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.625845 (E_RNA) where: Base-Base interactions energy: -768.059 where: short stacking energy: -344.249 Base-Backbone interact. energy: 4.262 local terms energy: -362.828952 where: bonds (distance) C4'-P energy: -74.165 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -97.551 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1235.239225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.239225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.439225 (E_RNA) where: Base-Base interactions energy: -753.524 where: short stacking energy: -311.414 Base-Backbone interact. energy: -2.283 local terms energy: -333.631818 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -61.204 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -87.179 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1123.706446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.706446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.706446 (E_RNA) where: Base-Base interactions energy: -644.846 where: short stacking energy: -269.820 Base-Backbone interact. energy: 0.321 local terms energy: -335.181573 where: bonds (distance) C4'-P energy: -66.201 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -77.152 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: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1077.560633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.560633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.160633 (E_RNA) where: Base-Base interactions energy: -618.445 where: short stacking energy: -267.342 Base-Backbone interact. energy: -1.397 local terms energy: -308.319515 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -60.880 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -66.161 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1055.755602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.755602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.355602 (E_RNA) where: Base-Base interactions energy: -612.471 where: short stacking energy: -267.159 Base-Backbone interact. energy: -1.402 local terms energy: -292.482115 where: bonds (distance) C4'-P energy: -59.721 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -58.801 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: 183 Temperature: 1.250000 Total energy: -947.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.152503 (E_RNA) where: Base-Base interactions energy: -521.686 where: short stacking energy: -243.598 Base-Backbone interact. energy: 0.690 local terms energy: -277.156460 where: bonds (distance) C4'-P energy: -65.760 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -67.564 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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -909.176556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.176556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.576556 (E_RNA) where: Base-Base interactions energy: -498.529 where: short stacking energy: -217.867 Base-Backbone interact. energy: -0.817 local terms energy: -262.230565 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -75.883 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -48.498 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -852.880225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.880225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.680225 (E_RNA) where: Base-Base interactions energy: -453.901 where: short stacking energy: -194.807 Base-Backbone interact. energy: -0.376 local terms energy: -256.403423 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -50.073 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: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1346.288545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.288545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.088545 (E_RNA) where: Base-Base interactions energy: -831.962 where: short stacking energy: -344.564 Base-Backbone interact. energy: -2.051 local terms energy: -361.075451 where: bonds (distance) C4'-P energy: -67.926 bonds (distance) P-C4' energy: -66.593 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -102.515 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1314.486709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.486709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.086709 (E_RNA) where: Base-Base interactions energy: -787.260 where: short stacking energy: -323.520 Base-Backbone interact. energy: -0.473 local terms energy: -377.353772 where: bonds (distance) C4'-P energy: -68.558 bonds (distance) P-C4' energy: -76.459 flat angles C4'-P-C4' energy: -81.012 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -103.370 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1219.734341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.734341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.534341 (E_RNA) where: Base-Base interactions energy: -739.461 where: short stacking energy: -318.326 Base-Backbone interact. energy: -0.037 local terms energy: -329.035545 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -70.949 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -83.353 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: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1231.173283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.173283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.973283 (E_RNA) where: Base-Base interactions energy: -762.268 where: short stacking energy: -324.719 Base-Backbone interact. energy: 1.623 local terms energy: -319.328655 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -97.627 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1106.462293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.462293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.062293 (E_RNA) where: Base-Base interactions energy: -646.312 where: short stacking energy: -289.625 Base-Backbone interact. energy: -0.779 local terms energy: -309.971954 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -76.990 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1095.565681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.565681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.965681 (E_RNA) where: Base-Base interactions energy: -608.934 where: short stacking energy: -255.545 Base-Backbone interact. energy: -1.075 local terms energy: -337.957423 where: bonds (distance) C4'-P energy: -68.747 bonds (distance) P-C4' energy: -71.829 flat angles C4'-P-C4' energy: -71.045 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -77.966 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1049.919656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.919656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.719656 (E_RNA) where: Base-Base interactions energy: -596.149 where: short stacking energy: -265.219 Base-Backbone interact. energy: -1.047 local terms energy: -301.523333 where: bonds (distance) C4'-P energy: -62.018 bonds (distance) P-C4' energy: -58.680 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -79.329 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -939.426365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.426365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.826365 (E_RNA) where: Base-Base interactions energy: -518.299 where: short stacking energy: -243.756 Base-Backbone interact. energy: 0.831 local terms energy: -274.358951 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -50.993 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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -942.263757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.263757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.463757 (E_RNA) where: Base-Base interactions energy: -520.787 where: short stacking energy: -220.334 Base-Backbone interact. energy: 4.303 local terms energy: -279.979717 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -69.715 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -59.389 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -893.722393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.722393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.122393 (E_RNA) where: Base-Base interactions energy: -502.928 where: short stacking energy: -219.689 Base-Backbone interact. energy: 0.662 local terms energy: -243.856712 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -48.437 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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1375.863551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.863551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.663551 (E_RNA) where: Base-Base interactions energy: -845.337 where: short stacking energy: -355.840 Base-Backbone interact. energy: -0.095 local terms energy: -379.231831 where: bonds (distance) C4'-P energy: -71.206 bonds (distance) P-C4' energy: -72.244 flat angles C4'-P-C4' energy: -74.379 flat angles P-C4'-P energy: -53.928 tors. eta vs tors. theta energy: -107.475 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1337.152875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.152875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.952875 (E_RNA) where: Base-Base interactions energy: -803.777 where: short stacking energy: -357.489 Base-Backbone interact. energy: -1.842 local terms energy: -380.333832 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -66.331 flat angles C4'-P-C4' energy: -85.609 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -106.576 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1233.329404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.329404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.929404 (E_RNA) where: Base-Base interactions energy: -751.661 where: short stacking energy: -324.549 Base-Backbone interact. energy: -0.746 local terms energy: -331.523318 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -91.116 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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1241.763184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.763184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.563184 (E_RNA) where: Base-Base interactions energy: -743.863 where: short stacking energy: -317.947 Base-Backbone interact. energy: -0.166 local terms energy: -346.534201 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -76.147 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -85.645 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: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1149.632334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.632334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.232334 (E_RNA) where: Base-Base interactions energy: -675.763 where: short stacking energy: -285.918 Base-Backbone interact. energy: -1.220 local terms energy: -323.249435 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -70.626 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -75.550 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1078.966378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.966378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.566378 (E_RNA) where: Base-Base interactions energy: -618.623 where: short stacking energy: -274.601 Base-Backbone interact. energy: -0.398 local terms energy: -310.545982 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -70.923 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -78.363 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1055.923632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.923632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.723632 (E_RNA) where: Base-Base interactions energy: -610.308 where: short stacking energy: -255.314 Base-Backbone interact. energy: -1.321 local terms energy: -293.094486 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -65.558 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -71.893 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -961.769227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.769227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.969227 (E_RNA) where: Base-Base interactions energy: -534.601 where: short stacking energy: -231.172 Base-Backbone interact. energy: -2.483 local terms energy: -278.884585 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -60.256 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -920.334868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.334868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.934868 (E_RNA) where: Base-Base interactions energy: -500.926 where: short stacking energy: -202.124 Base-Backbone interact. energy: 2.743 local terms energy: -272.752041 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -54.756 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -910.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.626848 (E_RNA) where: Base-Base interactions energy: -521.287 where: short stacking energy: -208.349 Base-Backbone interact. energy: -0.897 local terms energy: -240.443216 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -44.945 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1358.206827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.206827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.006827 (E_RNA) where: Base-Base interactions energy: -838.707 where: short stacking energy: -361.439 Base-Backbone interact. energy: -0.495 local terms energy: -367.805369 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -73.111 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -102.164 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1296.060550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.060550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.860550 (E_RNA) where: Base-Base interactions energy: -784.301 where: short stacking energy: -325.589 Base-Backbone interact. energy: -0.556 local terms energy: -360.003222 where: bonds (distance) C4'-P energy: -74.338 bonds (distance) P-C4' energy: -65.124 flat angles C4'-P-C4' energy: -77.084 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -95.142 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: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1261.403718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.403718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.203718 (E_RNA) where: Base-Base interactions energy: -770.969 where: short stacking energy: -309.722 Base-Backbone interact. energy: 0.776 local terms energy: -340.011052 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -67.680 flat angles C4'-P-C4' energy: -73.662 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -86.229 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: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1228.758182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.758182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.558182 (E_RNA) where: Base-Base interactions energy: -749.500 where: short stacking energy: -306.429 Base-Backbone interact. energy: 0.205 local terms energy: -328.262987 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -75.329 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -93.342 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1120.766971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.766971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.966971 (E_RNA) where: Base-Base interactions energy: -644.538 where: short stacking energy: -279.346 Base-Backbone interact. energy: -0.754 local terms energy: -329.674520 where: bonds (distance) C4'-P energy: -65.983 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -74.007 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -88.710 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1084.914018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.314018 (E_RNA) where: Base-Base interactions energy: -633.812 where: short stacking energy: -262.691 Base-Backbone interact. energy: -0.803 local terms energy: -302.699077 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -69.038 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1029.980716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.980716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.380716 (E_RNA) where: Base-Base interactions energy: -594.385 where: short stacking energy: -261.713 Base-Backbone interact. energy: 0.666 local terms energy: -288.661669 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -62.319 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -73.817 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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -956.226383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.226383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.626383 (E_RNA) where: Base-Base interactions energy: -526.587 where: short stacking energy: -246.485 Base-Backbone interact. energy: -0.259 local terms energy: -290.780140 where: bonds (distance) C4'-P energy: -65.174 bonds (distance) P-C4' energy: -67.267 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -57.208 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -916.520983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.520983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.320983 (E_RNA) where: Base-Base interactions energy: -515.528 where: short stacking energy: -236.499 Base-Backbone interact. energy: 0.895 local terms energy: -250.687867 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -52.877 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -855.520601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.520601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.120601 (E_RNA) where: Base-Base interactions energy: -466.399 where: short stacking energy: -200.658 Base-Backbone interact. energy: 0.533 local terms energy: -240.254864 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -64.717 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -43.635 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1360.610389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.610389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.410389 (E_RNA) where: Base-Base interactions energy: -832.742 where: short stacking energy: -352.040 Base-Backbone interact. energy: -2.228 local terms energy: -374.440732 where: bonds (distance) C4'-P energy: -71.498 bonds (distance) P-C4' energy: -70.806 flat angles C4'-P-C4' energy: -74.790 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -109.524 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: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1294.921304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.921304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.721304 (E_RNA) where: Base-Base interactions energy: -784.051 where: short stacking energy: -329.758 Base-Backbone interact. energy: 3.712 local terms energy: -363.382609 where: bonds (distance) C4'-P energy: -75.257 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -74.009 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -93.350 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1286.308087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.308087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.908087 (E_RNA) where: Base-Base interactions energy: -772.092 where: short stacking energy: -347.647 Base-Backbone interact. energy: 0.864 local terms energy: -365.680007 where: bonds (distance) C4'-P energy: -68.279 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -73.707 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -104.217 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: 187 Temperature: 1.050000 Total energy: -1224.223416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.223416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.823416 (E_RNA) where: Base-Base interactions energy: -727.199 where: short stacking energy: -305.165 Base-Backbone interact. energy: -0.678 local terms energy: -346.946149 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -91.328 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: 187 Temperature: 1.100000 Total energy: -1147.308012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.308012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.108012 (E_RNA) where: Base-Base interactions energy: -666.401 where: short stacking energy: -284.102 Base-Backbone interact. energy: 2.437 local terms energy: -332.143874 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -81.458 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -76.060 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: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1057.290695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.290695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.490695 (E_RNA) where: Base-Base interactions energy: -616.306 where: short stacking energy: -270.303 Base-Backbone interact. energy: 0.135 local terms energy: -295.319227 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -71.656 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -74.787 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1065.147851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.147851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.747851 (E_RNA) where: Base-Base interactions energy: -614.294 where: short stacking energy: -259.296 Base-Backbone interact. energy: -0.819 local terms energy: -300.635012 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -72.907 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -954.696115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.696115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.496115 (E_RNA) where: Base-Base interactions energy: -513.517 where: short stacking energy: -243.533 Base-Backbone interact. energy: -0.592 local terms energy: -289.386461 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -66.336 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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -907.978411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.978411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.578411 (E_RNA) where: Base-Base interactions energy: -508.060 where: short stacking energy: -210.881 Base-Backbone interact. energy: 0.827 local terms energy: -251.344861 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -55.102 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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -866.349161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.349161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.549161 (E_RNA) where: Base-Base interactions energy: -482.388 where: short stacking energy: -206.558 Base-Backbone interact. energy: 0.506 local terms energy: -238.667339 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -44.120 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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1341.035856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.035856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.835856 (E_RNA) where: Base-Base interactions energy: -823.009 where: short stacking energy: -343.692 Base-Backbone interact. energy: -0.101 local terms energy: -366.726407 where: bonds (distance) C4'-P energy: -72.135 bonds (distance) P-C4' energy: -63.286 flat angles C4'-P-C4' energy: -72.592 flat angles P-C4'-P energy: -57.159 tors. eta vs tors. theta energy: -101.554 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: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1334.982334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.982334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.782334 (E_RNA) where: Base-Base interactions energy: -822.712 where: short stacking energy: -353.256 Base-Backbone interact. energy: -2.174 local terms energy: -358.895817 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -108.784 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: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1307.476186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.476186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.276186 (E_RNA) where: Base-Base interactions energy: -792.747 where: short stacking energy: -333.796 Base-Backbone interact. energy: -0.889 local terms energy: -362.639482 where: bonds (distance) C4'-P energy: -77.404 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -48.627 tors. eta vs tors. theta energy: -98.424 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1216.488549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.488549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.088549 (E_RNA) where: Base-Base interactions energy: -716.877 where: short stacking energy: -325.691 Base-Backbone interact. energy: -3.190 local terms energy: -347.021520 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -81.326 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -94.369 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1081.016511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.016511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.416511 (E_RNA) where: Base-Base interactions energy: -605.233 where: short stacking energy: -265.008 Base-Backbone interact. energy: 0.105 local terms energy: -328.288128 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -70.122 flat angles C4'-P-C4' energy: -71.414 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -73.887 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1077.219309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.219309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.019309 (E_RNA) where: Base-Base interactions energy: -616.310 where: short stacking energy: -264.988 Base-Backbone interact. energy: -0.959 local terms energy: -308.749487 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -69.659 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1060.746379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.746379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.746379 (E_RNA) where: Base-Base interactions energy: -600.742 where: short stacking energy: -262.544 Base-Backbone interact. energy: -0.607 local terms energy: -315.397728 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -79.727 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -66.688 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -942.927523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.927523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.327523 (E_RNA) where: Base-Base interactions energy: -517.489 where: short stacking energy: -214.137 Base-Backbone interact. energy: 1.403 local terms energy: -279.241474 where: bonds (distance) C4'-P energy: -66.380 bonds (distance) P-C4' energy: -61.951 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -46.472 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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -903.813325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.813325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.413325 (E_RNA) where: Base-Base interactions energy: -527.242 where: short stacking energy: -221.666 Base-Backbone interact. energy: -0.025 local terms energy: -227.146475 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -36.315 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -871.449132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.449132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.049132 (E_RNA) where: Base-Base interactions energy: -468.165 where: short stacking energy: -192.441 Base-Backbone interact. energy: 6.176 local terms energy: -260.059623 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -61.375 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -41.791 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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1358.944480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.944480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.344480 (E_RNA) where: Base-Base interactions energy: -825.725 where: short stacking energy: -353.532 Base-Backbone interact. energy: -1.095 local terms energy: -384.524313 where: bonds (distance) C4'-P energy: -74.827 bonds (distance) P-C4' energy: -78.457 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -53.049 tors. eta vs tors. theta energy: -102.305 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: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1332.591818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.591818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.391818 (E_RNA) where: Base-Base interactions energy: -812.232 where: short stacking energy: -346.061 Base-Backbone interact. energy: -0.361 local terms energy: -368.798525 where: bonds (distance) C4'-P energy: -69.150 bonds (distance) P-C4' energy: -70.501 flat angles C4'-P-C4' energy: -75.762 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -102.853 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1284.989617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.989617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.789617 (E_RNA) where: Base-Base interactions energy: -781.766 where: short stacking energy: -337.130 Base-Backbone interact. energy: 3.062 local terms energy: -355.085412 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -81.191 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -95.082 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: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1170.429419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.429419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.829419 (E_RNA) where: Base-Base interactions energy: -680.344 where: short stacking energy: -300.007 Base-Backbone interact. energy: 0.684 local terms energy: -343.169384 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -93.671 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1110.028648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.028648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.228648 (E_RNA) where: Base-Base interactions energy: -648.734 where: short stacking energy: -274.400 Base-Backbone interact. energy: 4.259 local terms energy: -319.753223 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -53.236 tors. eta vs tors. theta energy: -75.801 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: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1083.106907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.106907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.706907 (E_RNA) where: Base-Base interactions energy: -620.290 where: short stacking energy: -266.073 Base-Backbone interact. energy: -0.218 local terms energy: -313.199031 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -72.633 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -69.323 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: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1050.641415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.641415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.241415 (E_RNA) where: Base-Base interactions energy: -624.556 where: short stacking energy: -267.101 Base-Backbone interact. energy: -0.886 local terms energy: -275.799439 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -67.421 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -62.702 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -946.801589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.801589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.401589 (E_RNA) where: Base-Base interactions energy: -529.000 where: short stacking energy: -232.992 Base-Backbone interact. energy: 6.905 local terms energy: -275.307028 where: bonds (distance) C4'-P energy: -58.600 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -50.547 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -913.241190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.241190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.441190 (E_RNA) where: Base-Base interactions energy: -494.635 where: short stacking energy: -210.636 Base-Backbone interact. energy: -1.298 local terms energy: -271.508456 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -56.950 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -863.461558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.461558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.661558 (E_RNA) where: Base-Base interactions energy: -488.754 where: short stacking energy: -214.870 Base-Backbone interact. energy: 0.782 local terms energy: -229.689265 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -44.505 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: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1367.184816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.184816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.784816 (E_RNA) where: Base-Base interactions energy: -827.423 where: short stacking energy: -354.265 Base-Backbone interact. energy: -1.697 local terms energy: -388.665291 where: bonds (distance) C4'-P energy: -72.607 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -56.876 tors. eta vs tors. theta energy: -114.040 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1344.250138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.250138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.850138 (E_RNA) where: Base-Base interactions energy: -815.312 where: short stacking energy: -352.588 Base-Backbone interact. energy: -1.199 local terms energy: -378.339939 where: bonds (distance) C4'-P energy: -65.796 bonds (distance) P-C4' energy: -70.892 flat angles C4'-P-C4' energy: -81.586 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -111.401 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1261.938219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.938219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.138219 (E_RNA) where: Base-Base interactions energy: -763.550 where: short stacking energy: -314.925 Base-Backbone interact. energy: 0.655 local terms energy: -353.242954 where: bonds (distance) C4'-P energy: -66.339 bonds (distance) P-C4' energy: -68.018 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -100.129 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: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1171.543109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.543109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.943109 (E_RNA) where: Base-Base interactions energy: -687.356 where: short stacking energy: -309.485 Base-Backbone interact. energy: -0.895 local terms energy: -335.691752 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -51.138 tors. eta vs tors. theta energy: -96.693 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1133.922753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.922753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.522753 (E_RNA) where: Base-Base interactions energy: -661.724 where: short stacking energy: -291.348 Base-Backbone interact. energy: -1.302 local terms energy: -321.496182 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -81.671 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: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1055.701824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.701824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.101824 (E_RNA) where: Base-Base interactions energy: -631.137 where: short stacking energy: -271.732 Base-Backbone interact. energy: -0.290 local terms energy: -276.674566 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -68.483 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1045.145970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.145970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.745970 (E_RNA) where: Base-Base interactions energy: -604.675 where: short stacking energy: -270.837 Base-Backbone interact. energy: -0.710 local terms energy: -290.361853 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -75.773 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -921.112718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.112718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.312718 (E_RNA) where: Base-Base interactions energy: -512.259 where: short stacking energy: -226.922 Base-Backbone interact. energy: -0.826 local terms energy: -262.228352 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -49.582 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -907.857497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.857497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.257497 (E_RNA) where: Base-Base interactions energy: -518.538 where: short stacking energy: -228.287 Base-Backbone interact. energy: -0.822 local terms energy: -240.897973 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -45.289 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -853.996028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.996028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.396028 (E_RNA) where: Base-Base interactions energy: -458.260 where: short stacking energy: -196.350 Base-Backbone interact. energy: -1.619 local terms energy: -246.516124 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -43.532 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: 191 Temperature: 0.900000 Total energy: -1362.044534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.044534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.844534 (E_RNA) where: Base-Base interactions energy: -834.957 where: short stacking energy: -345.979 Base-Backbone interact. energy: 1.542 local terms energy: -377.429626 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -78.650 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -55.243 tors. eta vs tors. theta energy: -107.146 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1333.347292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.347292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.547292 (E_RNA) where: Base-Base interactions energy: -833.383 where: short stacking energy: -353.592 Base-Backbone interact. energy: -1.001 local terms energy: -353.163743 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -65.250 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -99.800 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1274.014953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.014953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.814953 (E_RNA) where: Base-Base interactions energy: -760.109 where: short stacking energy: -348.856 Base-Backbone interact. energy: -1.256 local terms energy: -361.449346 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -72.831 flat angles C4'-P-C4' energy: -79.814 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -95.111 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1209.316223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.316223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.916223 (E_RNA) where: Base-Base interactions energy: -714.038 where: short stacking energy: -318.235 Base-Backbone interact. energy: -1.055 local terms energy: -344.822998 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -71.562 flat angles C4'-P-C4' energy: -71.969 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -94.143 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1160.993217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.993217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.593217 (E_RNA) where: Base-Base interactions energy: -701.667 where: short stacking energy: -304.384 Base-Backbone interact. energy: -0.509 local terms energy: -309.417531 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -72.479 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -86.877 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1124.805518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.805518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.405518 (E_RNA) where: Base-Base interactions energy: -664.584 where: short stacking energy: -279.912 Base-Backbone interact. energy: -0.556 local terms energy: -310.264655 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -71.843 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -84.180 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1028.393057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.393057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.793057 (E_RNA) where: Base-Base interactions energy: -605.791 where: short stacking energy: -252.567 Base-Backbone interact. energy: -0.587 local terms energy: -274.415171 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -67.629 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -57.790 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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -894.597005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.597005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.397005 (E_RNA) where: Base-Base interactions energy: -502.476 where: short stacking energy: -222.111 Base-Backbone interact. energy: -0.477 local terms energy: -240.444124 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -48.167 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -899.098761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.098761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.698761 (E_RNA) where: Base-Base interactions energy: -487.223 where: short stacking energy: -211.109 Base-Backbone interact. energy: 0.234 local terms energy: -262.709138 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -48.304 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -863.943647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.943647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.743647 (E_RNA) where: Base-Base interactions energy: -490.804 where: short stacking energy: -185.334 Base-Backbone interact. energy: 5.103 local terms energy: -227.042312 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -43.879 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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1350.850676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.850676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.050676 (E_RNA) where: Base-Base interactions energy: -822.846 where: short stacking energy: -336.467 Base-Backbone interact. energy: -1.195 local terms energy: -381.009998 where: bonds (distance) C4'-P energy: -66.362 bonds (distance) P-C4' energy: -81.444 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -106.119 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: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1319.305929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.305929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.905929 (E_RNA) where: Base-Base interactions energy: -797.207 where: short stacking energy: -344.829 Base-Backbone interact. energy: -0.869 local terms energy: -371.829527 where: bonds (distance) C4'-P energy: -65.443 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -78.401 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -104.562 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1278.813398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.813398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.413398 (E_RNA) where: Base-Base interactions energy: -771.023 where: short stacking energy: -336.454 Base-Backbone interact. energy: 0.222 local terms energy: -358.611808 where: bonds (distance) C4'-P energy: -76.622 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -80.363 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -90.516 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: 192 Temperature: 1.050000 Total energy: -1196.927076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.927076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.527076 (E_RNA) where: Base-Base interactions energy: -704.584 where: short stacking energy: -301.394 Base-Backbone interact. energy: -1.238 local terms energy: -341.704558 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -53.837 tors. eta vs tors. theta energy: -96.022 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1170.329361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.329361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.929361 (E_RNA) where: Base-Base interactions energy: -684.870 where: short stacking energy: -301.877 Base-Backbone interact. energy: -0.538 local terms energy: -335.521456 where: bonds (distance) C4'-P energy: -63.106 bonds (distance) P-C4' energy: -70.902 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -89.686 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1111.839072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.839072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.239072 (E_RNA) where: Base-Base interactions energy: -669.077 where: short stacking energy: -296.006 Base-Backbone interact. energy: -0.353 local terms energy: -294.808665 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -79.604 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1015.516507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.516507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.116507 (E_RNA) where: Base-Base interactions energy: -573.800 where: short stacking energy: -231.291 Base-Backbone interact. energy: 1.294 local terms energy: -293.610891 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -59.519 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: 192 Temperature: 1.250000 Total energy: -884.748990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.748990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.148990 (E_RNA) where: Base-Base interactions energy: -483.945 where: short stacking energy: -192.453 Base-Backbone interact. energy: 0.050 local terms energy: -253.253475 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -47.990 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -891.340114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.340114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.940114 (E_RNA) where: Base-Base interactions energy: -482.488 where: short stacking energy: -219.320 Base-Backbone interact. energy: -1.550 local terms energy: -257.902267 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -63.712 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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -871.242683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.242683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.042683 (E_RNA) where: Base-Base interactions energy: -461.061 where: short stacking energy: -217.173 Base-Backbone interact. energy: 0.441 local terms energy: -268.423021 where: bonds (distance) C4'-P energy: -65.243 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -59.699 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1371.224974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.224974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.824974 (E_RNA) where: Base-Base interactions energy: -845.571 where: short stacking energy: -363.149 Base-Backbone interact. energy: -0.451 local terms energy: -375.802907 where: bonds (distance) C4'-P energy: -69.445 bonds (distance) P-C4' energy: -73.684 flat angles C4'-P-C4' energy: -78.961 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -103.066 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1279.033069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.033069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.833069 (E_RNA) where: Base-Base interactions energy: -779.760 where: short stacking energy: -334.461 Base-Backbone interact. energy: 0.415 local terms energy: -357.488003 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -74.677 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -93.283 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1287.659378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.659378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.259378 (E_RNA) where: Base-Base interactions energy: -790.345 where: short stacking energy: -346.030 Base-Backbone interact. energy: 1.374 local terms energy: -349.288614 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -109.369 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: 193 Temperature: 1.050000 Total energy: -1185.584651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.584651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.384651 (E_RNA) where: Base-Base interactions energy: -703.630 where: short stacking energy: -318.334 Base-Backbone interact. energy: -0.579 local terms energy: -330.175907 where: bonds (distance) C4'-P energy: -62.608 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -89.569 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1149.793554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.793554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.393554 (E_RNA) where: Base-Base interactions energy: -689.308 where: short stacking energy: -298.553 Base-Backbone interact. energy: 2.640 local terms energy: -313.724891 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -81.286 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -79.333 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1067.863581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.863581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.263581 (E_RNA) where: Base-Base interactions energy: -608.151 where: short stacking energy: -273.040 Base-Backbone interact. energy: 0.148 local terms energy: -312.259658 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -78.116 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1049.402879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.402879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.002879 (E_RNA) where: Base-Base interactions energy: -587.744 where: short stacking energy: -268.974 Base-Backbone interact. energy: 0.736 local terms energy: -312.994448 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -57.520 tors. eta vs tors. theta energy: -72.493 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: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -935.995272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.995272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.795272 (E_RNA) where: Base-Base interactions energy: -505.738 where: short stacking energy: -232.943 Base-Backbone interact. energy: -1.194 local terms energy: -286.862634 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -60.853 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: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -935.613991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.613991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.013991 (E_RNA) where: Base-Base interactions energy: -510.353 where: short stacking energy: -237.499 Base-Backbone interact. energy: -0.152 local terms energy: -277.509377 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -65.249 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -902.109129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.109129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.309129 (E_RNA) where: Base-Base interactions energy: -498.173 where: short stacking energy: -218.786 Base-Backbone interact. energy: -0.647 local terms energy: -257.488333 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -52.698 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1360.281461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.281461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.881461 (E_RNA) where: Base-Base interactions energy: -829.041 where: short stacking energy: -359.302 Base-Backbone interact. energy: -0.435 local terms energy: -381.405503 where: bonds (distance) C4'-P energy: -66.587 bonds (distance) P-C4' energy: -68.257 flat angles C4'-P-C4' energy: -81.134 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -106.374 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1268.532702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.532702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.932702 (E_RNA) where: Base-Base interactions energy: -772.582 where: short stacking energy: -341.933 Base-Backbone interact. energy: 0.457 local terms energy: -348.808153 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -70.611 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -53.884 tors. eta vs tors. theta energy: -96.291 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1299.210476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.210476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.610476 (E_RNA) where: Base-Base interactions energy: -799.687 where: short stacking energy: -331.922 Base-Backbone interact. energy: -0.785 local terms energy: -351.138102 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -71.626 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -103.696 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1188.952776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.952776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.752776 (E_RNA) where: Base-Base interactions energy: -700.367 where: short stacking energy: -289.102 Base-Backbone interact. energy: -0.773 local terms energy: -336.612820 where: bonds (distance) C4'-P energy: -66.965 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -51.127 tors. eta vs tors. theta energy: -89.126 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1147.343348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.343348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.143348 (E_RNA) where: Base-Base interactions energy: -694.574 where: short stacking energy: -273.600 Base-Backbone interact. energy: 0.078 local terms energy: -301.647979 where: bonds (distance) C4'-P energy: -63.256 bonds (distance) P-C4' energy: -65.722 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -71.783 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: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1068.054541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.054541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.654541 (E_RNA) where: Base-Base interactions energy: -614.041 where: short stacking energy: -251.799 Base-Backbone interact. energy: -1.190 local terms energy: -303.423911 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -64.067 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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1078.150284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.150284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.350284 (E_RNA) where: Base-Base interactions energy: -616.517 where: short stacking energy: -268.603 Base-Backbone interact. energy: -0.287 local terms energy: -315.546362 where: bonds (distance) C4'-P energy: -59.519 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -80.057 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: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -935.902679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.902679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.502679 (E_RNA) where: Base-Base interactions energy: -514.779 where: short stacking energy: -221.067 Base-Backbone interact. energy: 4.842 local terms energy: -276.565338 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -51.969 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: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -906.114313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.114313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.514313 (E_RNA) where: Base-Base interactions energy: -480.407 where: short stacking energy: -206.967 Base-Backbone interact. energy: -1.185 local terms energy: -276.921824 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -68.129 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -48.671 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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -893.987602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.987602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.787602 (E_RNA) where: Base-Base interactions energy: -501.968 where: short stacking energy: -211.842 Base-Backbone interact. energy: 7.324 local terms energy: -248.143551 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -46.305 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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1387.739188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.739188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.539188 (E_RNA) where: Base-Base interactions energy: -848.852 where: short stacking energy: -353.583 Base-Backbone interact. energy: 1.089 local terms energy: -388.776413 where: bonds (distance) C4'-P energy: -69.843 bonds (distance) P-C4' energy: -71.750 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -59.262 tors. eta vs tors. theta energy: -107.642 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1322.864486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.864486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.464486 (E_RNA) where: Base-Base interactions energy: -802.740 where: short stacking energy: -328.498 Base-Backbone interact. energy: -2.241 local terms energy: -368.484023 where: bonds (distance) C4'-P energy: -77.920 bonds (distance) P-C4' energy: -72.966 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -99.584 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: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1262.705500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.705500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.305500 (E_RNA) where: Base-Base interactions energy: -780.816 where: short stacking energy: -314.612 Base-Backbone interact. energy: -1.743 local terms energy: -330.746063 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -91.016 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: 195 Temperature: 1.050000 Total energy: -1180.973021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.973021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.373021 (E_RNA) where: Base-Base interactions energy: -691.257 where: short stacking energy: -301.950 Base-Backbone interact. energy: 1.813 local terms energy: -343.929416 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -78.135 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -95.291 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1137.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.014890 (E_RNA) where: Base-Base interactions energy: -656.094 where: short stacking energy: -278.525 Base-Backbone interact. energy: -0.618 local terms energy: -331.303409 where: bonds (distance) C4'-P energy: -64.118 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -74.490 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -84.194 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1101.136946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.136946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.736946 (E_RNA) where: Base-Base interactions energy: -630.284 where: short stacking energy: -275.242 Base-Backbone interact. energy: -0.985 local terms energy: -320.467944 where: bonds (distance) C4'-P energy: -67.866 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -70.467 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1043.172580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.172580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.372580 (E_RNA) where: Base-Base interactions energy: -608.694 where: short stacking energy: -255.755 Base-Backbone interact. energy: -1.218 local terms energy: -287.460641 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -66.874 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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -935.884349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.884349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.684349 (E_RNA) where: Base-Base interactions energy: -513.381 where: short stacking energy: -223.211 Base-Backbone interact. energy: -1.495 local terms energy: -269.809318 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -51.275 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -918.137186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.137186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.337186 (E_RNA) where: Base-Base interactions energy: -493.040 where: short stacking energy: -211.019 Base-Backbone interact. energy: -1.604 local terms energy: -286.692962 where: bonds (distance) C4'-P energy: -64.130 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -56.445 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -886.901142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.901142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.301142 (E_RNA) where: Base-Base interactions energy: -478.895 where: short stacking energy: -193.673 Base-Backbone interact. energy: -1.543 local terms energy: -258.863171 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -42.612 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1344.181903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.181903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.781903 (E_RNA) where: Base-Base interactions energy: -819.665 where: short stacking energy: -343.190 Base-Backbone interact. energy: -2.875 local terms energy: -372.241251 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -74.245 flat angles C4'-P-C4' energy: -79.443 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -99.650 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: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1316.572747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.572747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.372747 (E_RNA) where: Base-Base interactions energy: -802.568 where: short stacking energy: -337.044 Base-Backbone interact. energy: 2.058 local terms energy: -364.862075 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -57.474 tors. eta vs tors. theta energy: -95.109 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: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1270.486067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.486067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.086067 (E_RNA) where: Base-Base interactions energy: -775.397 where: short stacking energy: -308.030 Base-Backbone interact. energy: 1.051 local terms energy: -346.740754 where: bonds (distance) C4'-P energy: -70.200 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -78.575 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -88.475 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1183.832043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.832043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.632043 (E_RNA) where: Base-Base interactions energy: -712.719 where: short stacking energy: -321.377 Base-Backbone interact. energy: -0.572 local terms energy: -319.340655 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -94.163 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: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1145.837252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.837252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.437252 (E_RNA) where: Base-Base interactions energy: -668.972 where: short stacking energy: -276.886 Base-Backbone interact. energy: 0.377 local terms energy: -327.842672 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -69.476 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -85.674 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1080.605034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.605034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.405034 (E_RNA) where: Base-Base interactions energy: -634.507 where: short stacking energy: -272.760 Base-Backbone interact. energy: 2.389 local terms energy: -297.287447 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -76.551 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1054.415066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.415066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.015066 (E_RNA) where: Base-Base interactions energy: -605.793 where: short stacking energy: -274.774 Base-Backbone interact. energy: -0.954 local terms energy: -298.267141 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -73.372 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: 196 Temperature: 1.250000 Total energy: -908.023961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.023961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.423961 (E_RNA) where: Base-Base interactions energy: -486.051 where: short stacking energy: -211.655 Base-Backbone interact. energy: 1.166 local terms energy: -275.539300 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -68.083 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -51.499 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -914.484051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.484051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.084051 (E_RNA) where: Base-Base interactions energy: -506.547 where: short stacking energy: -217.812 Base-Backbone interact. energy: -0.773 local terms energy: -266.764038 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -61.891 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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -879.375369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.375369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.575369 (E_RNA) where: Base-Base interactions energy: -488.593 where: short stacking energy: -208.627 Base-Backbone interact. energy: 1.624 local terms energy: -246.606004 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -49.166 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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1359.683013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.683013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.283013 (E_RNA) where: Base-Base interactions energy: -838.622 where: short stacking energy: -359.648 Base-Backbone interact. energy: -1.961 local terms energy: -369.699472 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -75.766 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -52.696 tors. eta vs tors. theta energy: -106.622 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: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1317.663402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.663402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.263402 (E_RNA) where: Base-Base interactions energy: -805.680 where: short stacking energy: -336.445 Base-Backbone interact. energy: -0.690 local terms energy: -361.893529 where: bonds (distance) C4'-P energy: -62.143 bonds (distance) P-C4' energy: -66.621 flat angles C4'-P-C4' energy: -72.264 flat angles P-C4'-P energy: -61.697 tors. eta vs tors. theta energy: -99.168 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: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1266.464870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.464870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.264870 (E_RNA) where: Base-Base interactions energy: -776.264 where: short stacking energy: -320.334 Base-Backbone interact. energy: -0.117 local terms energy: -338.883823 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -74.641 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -90.952 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1236.084128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.084128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.284128 (E_RNA) where: Base-Base interactions energy: -741.306 where: short stacking energy: -315.045 Base-Backbone interact. energy: -1.867 local terms energy: -347.111690 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -70.137 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -99.855 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1136.122042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.122042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.522042 (E_RNA) where: Base-Base interactions energy: -647.822 where: short stacking energy: -279.092 Base-Backbone interact. energy: -1.309 local terms energy: -339.391218 where: bonds (distance) C4'-P energy: -68.695 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -79.723 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: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1058.778047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.778047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.978047 (E_RNA) where: Base-Base interactions energy: -615.357 where: short stacking energy: -266.654 Base-Backbone interact. energy: -0.156 local terms energy: -297.464967 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -66.262 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1075.442392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.442392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.042392 (E_RNA) where: Base-Base interactions energy: -631.958 where: short stacking energy: -257.569 Base-Backbone interact. energy: -1.150 local terms energy: -292.934231 where: bonds (distance) C4'-P energy: -64.689 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -68.863 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: 197 Temperature: 1.250000 Total energy: -897.560319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.560319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.160319 (E_RNA) where: Base-Base interactions energy: -495.729 where: short stacking energy: -215.132 Base-Backbone interact. energy: 0.515 local terms energy: -252.946430 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -52.267 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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -903.892464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.892464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.092464 (E_RNA) where: Base-Base interactions energy: -518.498 where: short stacking energy: -230.270 Base-Backbone interact. energy: 3.532 local terms energy: -243.127051 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -59.119 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: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -879.780508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.780508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.180508 (E_RNA) where: Base-Base interactions energy: -495.342 where: short stacking energy: -206.918 Base-Backbone interact. energy: -1.808 local terms energy: -235.030477 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.514 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: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1373.636256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.636256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.436256 (E_RNA) where: Base-Base interactions energy: -831.888 where: short stacking energy: -363.892 Base-Backbone interact. energy: -0.737 local terms energy: -389.810898 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -75.045 flat angles C4'-P-C4' energy: -76.978 flat angles P-C4'-P energy: -59.416 tors. eta vs tors. theta energy: -113.283 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1313.777866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.777866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.577866 (E_RNA) where: Base-Base interactions energy: -799.351 where: short stacking energy: -320.116 Base-Backbone interact. energy: -1.958 local terms energy: -361.268280 where: bonds (distance) C4'-P energy: -64.945 bonds (distance) P-C4' energy: -70.490 flat angles C4'-P-C4' energy: -69.747 flat angles P-C4'-P energy: -55.495 tors. eta vs tors. theta energy: -100.592 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: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1258.376231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.376231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.776231 (E_RNA) where: Base-Base interactions energy: -772.029 where: short stacking energy: -334.802 Base-Backbone interact. energy: -0.659 local terms energy: -338.088589 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -64.322 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -86.212 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1183.932840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.932840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.732840 (E_RNA) where: Base-Base interactions energy: -710.066 where: short stacking energy: -318.434 Base-Backbone interact. energy: -0.335 local terms energy: -322.331176 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -84.540 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1153.989544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.989544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.589544 (E_RNA) where: Base-Base interactions energy: -692.130 where: short stacking energy: -293.015 Base-Backbone interact. energy: 0.355 local terms energy: -312.814867 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -88.585 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1079.869505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.869505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.269505 (E_RNA) where: Base-Base interactions energy: -628.966 where: short stacking energy: -267.741 Base-Backbone interact. energy: 1.247 local terms energy: -304.551203 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -74.442 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -72.116 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1062.522302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.522302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.522302 (E_RNA) where: Base-Base interactions energy: -612.065 where: short stacking energy: -253.931 Base-Backbone interact. energy: -0.350 local terms energy: -306.107285 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -67.018 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -74.771 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: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -914.235209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.235209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.635209 (E_RNA) where: Base-Base interactions energy: -520.028 where: short stacking energy: -243.509 Base-Backbone interact. energy: -0.861 local terms energy: -245.745852 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -56.758 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: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -899.356227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.356227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.556227 (E_RNA) where: Base-Base interactions energy: -521.066 where: short stacking energy: -220.588 Base-Backbone interact. energy: -0.541 local terms energy: -231.949350 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -45.762 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: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -837.459320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.459320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.259320 (E_RNA) where: Base-Base interactions energy: -469.640 where: short stacking energy: -202.091 Base-Backbone interact. energy: 0.065 local terms energy: -216.684660 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -43.703 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1365.334149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.334149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.134149 (E_RNA) where: Base-Base interactions energy: -841.782 where: short stacking energy: -370.164 Base-Backbone interact. energy: -0.483 local terms energy: -371.869630 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -74.746 flat angles C4'-P-C4' energy: -77.344 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -117.091 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: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1310.965624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.965624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.565624 (E_RNA) where: Base-Base interactions energy: -816.661 where: short stacking energy: -353.909 Base-Backbone interact. energy: 0.513 local terms energy: -345.418276 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -77.664 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -97.958 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: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1277.200541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.200541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.000541 (E_RNA) where: Base-Base interactions energy: -780.242 where: short stacking energy: -318.852 Base-Backbone interact. energy: 0.167 local terms energy: -345.925786 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -78.036 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -92.731 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: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1218.157360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.157360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.557360 (E_RNA) where: Base-Base interactions energy: -720.865 where: short stacking energy: -330.094 Base-Backbone interact. energy: -0.852 local terms energy: -348.839930 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -68.205 flat angles C4'-P-C4' energy: -76.971 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -98.809 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1119.496991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.496991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.896991 (E_RNA) where: Base-Base interactions energy: -648.196 where: short stacking energy: -289.482 Base-Backbone interact. energy: 0.123 local terms energy: -323.823963 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -70.887 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -86.582 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1091.522349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.522349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.722349 (E_RNA) where: Base-Base interactions energy: -627.155 where: short stacking energy: -256.656 Base-Backbone interact. energy: -0.547 local terms energy: -318.020622 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -71.699 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -72.692 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1051.768006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.768006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.568006 (E_RNA) where: Base-Base interactions energy: -629.761 where: short stacking energy: -267.081 Base-Backbone interact. energy: -1.846 local terms energy: -268.961203 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -65.431 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -70.877 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -951.034715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.034715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.834715 (E_RNA) where: Base-Base interactions energy: -514.047 where: short stacking energy: -232.344 Base-Backbone interact. energy: 2.553 local terms energy: -288.341092 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -61.924 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -906.996474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.996474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.596474 (E_RNA) where: Base-Base interactions energy: -499.129 where: short stacking energy: -216.308 Base-Backbone interact. energy: 1.554 local terms energy: -260.021396 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -45.094 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: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -866.937672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.937672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.337672 (E_RNA) where: Base-Base interactions energy: -461.089 where: short stacking energy: -188.884 Base-Backbone interact. energy: 2.496 local terms energy: -260.744095 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -63.636 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -39.955 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: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1364.291959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.291959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.891959 (E_RNA) where: Base-Base interactions energy: -843.036 where: short stacking energy: -371.095 Base-Backbone interact. energy: -0.550 local terms energy: -371.305855 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -70.708 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -59.848 tors. eta vs tors. theta energy: -106.878 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: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1311.983964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.983964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.783964 (E_RNA) where: Base-Base interactions energy: -814.998 where: short stacking energy: -333.623 Base-Backbone interact. energy: -0.135 local terms energy: -345.650698 where: bonds (distance) C4'-P energy: -67.707 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -53.972 tors. eta vs tors. theta energy: -95.066 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: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1285.545467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.545467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.945467 (E_RNA) where: Base-Base interactions energy: -804.092 where: short stacking energy: -332.447 Base-Backbone interact. energy: -1.334 local terms energy: -332.519016 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -62.688 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -92.661 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1220.575710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.575710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.375710 (E_RNA) where: Base-Base interactions energy: -722.591 where: short stacking energy: -317.071 Base-Backbone interact. energy: 1.163 local terms energy: -347.947889 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -74.391 flat angles P-C4'-P energy: -59.211 tors. eta vs tors. theta energy: -96.602 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1129.897950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.897950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.497950 (E_RNA) where: Base-Base interactions energy: -669.510 where: short stacking energy: -284.178 Base-Backbone interact. energy: -0.905 local terms energy: -310.082606 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -67.652 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -72.960 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1136.219777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.219777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.419777 (E_RNA) where: Base-Base interactions energy: -659.823 where: short stacking energy: -270.760 Base-Backbone interact. energy: -0.286 local terms energy: -330.310932 where: bonds (distance) C4'-P energy: -68.211 bonds (distance) P-C4' energy: -69.671 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -76.804 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: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1044.300914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.300914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.700914 (E_RNA) where: Base-Base interactions energy: -586.133 where: short stacking energy: -234.918 Base-Backbone interact. energy: -1.229 local terms energy: -309.339229 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -70.231 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -51.274 tors. eta vs tors. theta energy: -65.130 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -929.244595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.244595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.044595 (E_RNA) where: Base-Base interactions energy: -517.455 where: short stacking energy: -224.848 Base-Backbone interact. energy: -1.868 local terms energy: -258.721801 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -58.282 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -899.995610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.995610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.995610 (E_RNA) where: Base-Base interactions energy: -499.158 where: short stacking energy: -230.828 Base-Backbone interact. energy: 1.513 local terms energy: -258.350576 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -61.168 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -876.689181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.689181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.889181 (E_RNA) where: Base-Base interactions energy: -464.676 where: short stacking energy: -202.500 Base-Backbone interact. energy: 3.982 local terms energy: -270.195042 where: bonds (distance) C4'-P energy: -60.104 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -57.082 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1372.823511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.823511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.623511 (E_RNA) where: Base-Base interactions energy: -857.000 where: short stacking energy: -360.568 Base-Backbone interact. energy: -0.004 local terms energy: -364.619440 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -71.729 flat angles C4'-P-C4' energy: -74.276 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -107.931 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: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1328.939765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.939765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.339765 (E_RNA) where: Base-Base interactions energy: -813.865 where: short stacking energy: -334.074 Base-Backbone interact. energy: -2.965 local terms energy: -364.510429 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -68.530 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -52.282 tors. eta vs tors. theta energy: -93.799 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: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1281.151352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.151352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.551352 (E_RNA) where: Base-Base interactions energy: -769.261 where: short stacking energy: -319.161 Base-Backbone interact. energy: -0.973 local terms energy: -363.317703 where: bonds (distance) C4'-P energy: -71.481 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -77.219 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -98.151 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1221.422801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.422801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.222801 (E_RNA) where: Base-Base interactions energy: -722.366 where: short stacking energy: -321.415 Base-Backbone interact. energy: -0.984 local terms energy: -346.873478 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -69.244 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -93.034 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: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1140.060558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.060558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.660558 (E_RNA) where: Base-Base interactions energy: -670.213 where: short stacking energy: -290.107 Base-Backbone interact. energy: -2.034 local terms energy: -318.413551 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -77.680 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: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1073.225590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.225590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.025590 (E_RNA) where: Base-Base interactions energy: -616.914 where: short stacking energy: -263.896 Base-Backbone interact. energy: 0.871 local terms energy: -305.983059 where: bonds (distance) C4'-P energy: -65.641 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -64.389 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: 201 Temperature: 1.200000 Total energy: -1055.092268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.092268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.292268 (E_RNA) where: Base-Base interactions energy: -612.958 where: short stacking energy: -262.746 Base-Backbone interact. energy: 2.835 local terms energy: -299.169254 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -73.784 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -909.960057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.960057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.360057 (E_RNA) where: Base-Base interactions energy: -514.754 where: short stacking energy: -226.257 Base-Backbone interact. energy: 0.727 local terms energy: -248.333098 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -49.634 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -905.492610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.492610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.892610 (E_RNA) where: Base-Base interactions energy: -487.938 where: short stacking energy: -219.813 Base-Backbone interact. energy: -0.493 local terms energy: -269.461671 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -51.174 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: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -871.072698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.072698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.672698 (E_RNA) where: Base-Base interactions energy: -482.535 where: short stacking energy: -211.711 Base-Backbone interact. energy: -1.857 local terms energy: -237.280810 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -36.348 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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1371.658697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.658697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.258697 (E_RNA) where: Base-Base interactions energy: -832.625 where: short stacking energy: -350.637 Base-Backbone interact. energy: -1.741 local terms energy: -387.893381 where: bonds (distance) C4'-P energy: -68.484 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -80.650 flat angles P-C4'-P energy: -54.934 tors. eta vs tors. theta energy: -112.801 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: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1341.054303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.054303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.854303 (E_RNA) where: Base-Base interactions energy: -824.401 where: short stacking energy: -343.608 Base-Backbone interact. energy: 0.311 local terms energy: -365.763551 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -71.549 flat angles C4'-P-C4' energy: -80.594 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -107.348 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: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1264.766050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.766050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.166050 (E_RNA) where: Base-Base interactions energy: -777.662 where: short stacking energy: -330.406 Base-Backbone interact. energy: -0.710 local terms energy: -338.793965 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -101.453 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1208.192752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.192752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.592752 (E_RNA) where: Base-Base interactions energy: -725.140 where: short stacking energy: -309.987 Base-Backbone interact. energy: -3.305 local terms energy: -332.148249 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -69.082 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -91.010 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1160.275199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.275199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.075199 (E_RNA) where: Base-Base interactions energy: -671.298 where: short stacking energy: -296.263 Base-Backbone interact. energy: -0.238 local terms energy: -337.539409 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -77.059 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -85.963 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1074.363990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.363990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.363990 (E_RNA) where: Base-Base interactions energy: -623.726 where: short stacking energy: -255.060 Base-Backbone interact. energy: -0.293 local terms energy: -306.344792 where: bonds (distance) C4'-P energy: -63.008 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -73.629 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: 202 Temperature: 1.200000 Total energy: -1045.500214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.500214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.700214 (E_RNA) where: Base-Base interactions energy: -615.807 where: short stacking energy: -263.348 Base-Backbone interact. energy: 0.152 local terms energy: -284.045247 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -67.284 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -69.071 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -911.328309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.328309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.328309 (E_RNA) where: Base-Base interactions energy: -521.577 where: short stacking energy: -246.731 Base-Backbone interact. energy: 0.954 local terms energy: -246.705329 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -50.863 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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -890.739963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.739963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.539963 (E_RNA) where: Base-Base interactions energy: -480.826 where: short stacking energy: -202.738 Base-Backbone interact. energy: 0.282 local terms energy: -258.996374 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -42.192 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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -855.261151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.261151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.461151 (E_RNA) where: Base-Base interactions energy: -458.721 where: short stacking energy: -192.633 Base-Backbone interact. energy: 1.772 local terms energy: -252.512113 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -41.561 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: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1379.433635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.433635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.033635 (E_RNA) where: Base-Base interactions energy: -858.009 where: short stacking energy: -358.174 Base-Backbone interact. energy: -0.575 local terms energy: -371.448991 where: bonds (distance) C4'-P energy: -68.368 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -50.885 tors. eta vs tors. theta energy: -109.144 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1331.490817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.490817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.090817 (E_RNA) where: Base-Base interactions energy: -819.612 where: short stacking energy: -338.570 Base-Backbone interact. energy: -0.744 local terms energy: -361.734792 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -55.920 tors. eta vs tors. theta energy: -98.694 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: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1259.497450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.497450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.297450 (E_RNA) where: Base-Base interactions energy: -756.453 where: short stacking energy: -334.724 Base-Backbone interact. energy: -0.313 local terms energy: -351.531437 where: bonds (distance) C4'-P energy: -71.129 bonds (distance) P-C4' energy: -61.515 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -90.067 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1218.046164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.046164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.846164 (E_RNA) where: Base-Base interactions energy: -720.608 where: short stacking energy: -311.263 Base-Backbone interact. energy: -0.243 local terms energy: -345.995267 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -96.470 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: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1139.880481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.880481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.680481 (E_RNA) where: Base-Base interactions energy: -678.719 where: short stacking energy: -300.170 Base-Backbone interact. energy: -0.379 local terms energy: -309.581896 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -80.813 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: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1073.804061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.804061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.404061 (E_RNA) where: Base-Base interactions energy: -633.859 where: short stacking energy: -263.392 Base-Backbone interact. energy: -0.749 local terms energy: -289.795638 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -71.716 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1080.841452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.841452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.241452 (E_RNA) where: Base-Base interactions energy: -629.767 where: short stacking energy: -286.018 Base-Backbone interact. energy: 2.663 local terms energy: -306.136673 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -79.492 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: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -923.507576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.507576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.107576 (E_RNA) where: Base-Base interactions energy: -509.782 where: short stacking energy: -239.628 Base-Backbone interact. energy: 0.377 local terms energy: -273.702905 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -56.684 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -879.413486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.413486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.613486 (E_RNA) where: Base-Base interactions energy: -460.376 where: short stacking energy: -189.026 Base-Backbone interact. energy: -1.955 local terms energy: -271.282139 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -36.896 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -865.924633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.924633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.724633 (E_RNA) where: Base-Base interactions energy: -461.390 where: short stacking energy: -207.156 Base-Backbone interact. energy: 0.692 local terms energy: -254.026397 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -44.176 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1374.366541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.366541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.566541 (E_RNA) where: Base-Base interactions energy: -849.746 where: short stacking energy: -365.806 Base-Backbone interact. energy: -1.856 local terms energy: -376.964542 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -75.583 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -112.804 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1328.261778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.261778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.061778 (E_RNA) where: Base-Base interactions energy: -805.278 where: short stacking energy: -331.616 Base-Backbone interact. energy: -1.155 local terms energy: -370.628327 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -73.015 flat angles C4'-P-C4' energy: -79.345 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -96.120 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: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1246.188016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.188016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.788016 (E_RNA) where: Base-Base interactions energy: -731.833 where: short stacking energy: -330.135 Base-Backbone interact. energy: -0.673 local terms energy: -364.281944 where: bonds (distance) C4'-P energy: -76.583 bonds (distance) P-C4' energy: -72.508 flat angles C4'-P-C4' energy: -72.318 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -96.187 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1253.693987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.693987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.493987 (E_RNA) where: Base-Base interactions energy: -759.938 where: short stacking energy: -306.325 Base-Backbone interact. energy: 0.278 local terms energy: -342.834113 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -55.473 tors. eta vs tors. theta energy: -88.441 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1128.784931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.784931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.384931 (E_RNA) where: Base-Base interactions energy: -659.418 where: short stacking energy: -286.842 Base-Backbone interact. energy: -0.941 local terms energy: -319.026251 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -80.270 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: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1067.742571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.742571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.942571 (E_RNA) where: Base-Base interactions energy: -626.277 where: short stacking energy: -288.963 Base-Backbone interact. energy: 1.124 local terms energy: -296.789998 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -87.385 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1066.463167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.463167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.263167 (E_RNA) where: Base-Base interactions energy: -620.755 where: short stacking energy: -263.476 Base-Backbone interact. energy: 2.030 local terms energy: -296.537633 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -81.196 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -951.468679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.468679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.868679 (E_RNA) where: Base-Base interactions energy: -542.841 where: short stacking energy: -262.196 Base-Backbone interact. energy: -0.542 local terms energy: -260.485736 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -65.089 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: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -888.418108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.418108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.818108 (E_RNA) where: Base-Base interactions energy: -483.011 where: short stacking energy: -190.471 Base-Backbone interact. energy: -1.013 local terms energy: -256.794680 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -40.962 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: 204 Temperature: 1.350000 Total energy: -854.363725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.363725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.963725 (E_RNA) where: Base-Base interactions energy: -477.774 where: short stacking energy: -200.019 Base-Backbone interact. energy: -0.970 local terms energy: -226.220281 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -40.503 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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1378.087188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.087188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.887188 (E_RNA) where: Base-Base interactions energy: -845.165 where: short stacking energy: -371.181 Base-Backbone interact. energy: 0.315 local terms energy: -382.037445 where: bonds (distance) C4'-P energy: -58.908 bonds (distance) P-C4' energy: -75.580 flat angles C4'-P-C4' energy: -82.617 flat angles P-C4'-P energy: -49.806 tors. eta vs tors. theta energy: -115.126 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: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1264.544480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.544480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.944480 (E_RNA) where: Base-Base interactions energy: -742.869 where: short stacking energy: -325.612 Base-Backbone interact. energy: 0.026 local terms energy: -374.102107 where: bonds (distance) C4'-P energy: -70.832 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -74.787 flat angles P-C4'-P energy: -59.086 tors. eta vs tors. theta energy: -98.327 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: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1301.820635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.820635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.620635 (E_RNA) where: Base-Base interactions energy: -783.728 where: short stacking energy: -343.328 Base-Backbone interact. energy: 0.089 local terms energy: -366.980828 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -76.272 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -106.855 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: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1265.196839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.196839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.796839 (E_RNA) where: Base-Base interactions energy: -764.949 where: short stacking energy: -306.293 Base-Backbone interact. energy: -1.310 local terms energy: -349.537041 where: bonds (distance) C4'-P energy: -67.863 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -75.765 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -95.645 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: 205 Temperature: 1.100000 Total energy: -1153.014783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.014783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.614783 (E_RNA) where: Base-Base interactions energy: -677.714 where: short stacking energy: -300.698 Base-Backbone interact. energy: -0.582 local terms energy: -325.318770 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -65.362 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -81.607 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1145.627180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.627180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.227180 (E_RNA) where: Base-Base interactions energy: -675.513 where: short stacking energy: -291.297 Base-Backbone interact. energy: -2.016 local terms energy: -318.698097 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -70.679 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -54.740 tors. eta vs tors. theta energy: -88.374 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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1035.499796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.499796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.299796 (E_RNA) where: Base-Base interactions energy: -600.315 where: short stacking energy: -263.645 Base-Backbone interact. energy: 1.262 local terms energy: -294.247246 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -74.039 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -73.268 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -926.183287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.183287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.383287 (E_RNA) where: Base-Base interactions energy: -510.665 where: short stacking energy: -229.517 Base-Backbone interact. energy: 2.307 local terms energy: -272.024926 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -48.426 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -884.030406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.030406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.430406 (E_RNA) where: Base-Base interactions energy: -481.527 where: short stacking energy: -209.643 Base-Backbone interact. energy: -1.412 local terms energy: -253.491866 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -51.966 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: 205 Temperature: 1.350000 Total energy: -853.480524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.480524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.880524 (E_RNA) where: Base-Base interactions energy: -466.616 where: short stacking energy: -206.799 Base-Backbone interact. energy: 0.421 local terms energy: -239.684946 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -46.289 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1383.529079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.529079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.329079 (E_RNA) where: Base-Base interactions energy: -851.026 where: short stacking energy: -355.537 Base-Backbone interact. energy: -1.552 local terms energy: -379.751011 where: bonds (distance) C4'-P energy: -69.040 bonds (distance) P-C4' energy: -68.696 flat angles C4'-P-C4' energy: -76.445 flat angles P-C4'-P energy: -51.984 tors. eta vs tors. theta energy: -113.587 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: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1276.003097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.003097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.803097 (E_RNA) where: Base-Base interactions energy: -745.443 where: short stacking energy: -313.298 Base-Backbone interact. energy: -1.104 local terms energy: -378.256391 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -75.652 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -57.138 tors. eta vs tors. theta energy: -96.597 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: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1302.946359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.946359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.946359 (E_RNA) where: Base-Base interactions energy: -792.612 where: short stacking energy: -341.223 Base-Backbone interact. energy: -0.838 local terms energy: -365.495997 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -69.425 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -98.597 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1246.329360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.329360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.929360 (E_RNA) where: Base-Base interactions energy: -763.552 where: short stacking energy: -317.369 Base-Backbone interact. energy: -2.291 local terms energy: -331.086559 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -90.181 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: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1162.059803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.059803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.459803 (E_RNA) where: Base-Base interactions energy: -691.077 where: short stacking energy: -291.940 Base-Backbone interact. energy: -0.736 local terms energy: -322.646897 where: bonds (distance) C4'-P energy: -69.755 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -85.887 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1103.997594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.997594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.397594 (E_RNA) where: Base-Base interactions energy: -625.747 where: short stacking energy: -280.704 Base-Backbone interact. energy: -0.634 local terms energy: -330.016636 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -68.235 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -85.941 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: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1039.201641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.201641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.201641 (E_RNA) where: Base-Base interactions energy: -611.382 where: short stacking energy: -258.163 Base-Backbone interact. energy: -0.964 local terms energy: -282.856068 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -68.323 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -970.280543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.280543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.480543 (E_RNA) where: Base-Base interactions energy: -540.376 where: short stacking energy: -249.031 Base-Backbone interact. energy: -1.134 local terms energy: -282.970914 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -75.229 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: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -873.282029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.282029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.882029 (E_RNA) where: Base-Base interactions energy: -489.541 where: short stacking energy: -230.480 Base-Backbone interact. energy: -1.847 local terms energy: -232.493941 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -46.049 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -849.295702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.295702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.695702 (E_RNA) where: Base-Base interactions energy: -454.936 where: short stacking energy: -177.453 Base-Backbone interact. energy: -1.494 local terms energy: -245.266440 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -34.593 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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1395.806752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.806752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.606752 (E_RNA) where: Base-Base interactions energy: -852.233 where: short stacking energy: -361.761 Base-Backbone interact. energy: -2.046 local terms energy: -390.328269 where: bonds (distance) C4'-P energy: -69.125 bonds (distance) P-C4' energy: -70.221 flat angles C4'-P-C4' energy: -82.210 flat angles P-C4'-P energy: -56.520 tors. eta vs tors. theta energy: -112.253 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: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1337.420202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.420202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.220202 (E_RNA) where: Base-Base interactions energy: -823.786 where: short stacking energy: -343.204 Base-Backbone interact. energy: -0.070 local terms energy: -362.364244 where: bonds (distance) C4'-P energy: -69.396 bonds (distance) P-C4' energy: -68.820 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -107.006 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: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1259.797974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.797974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.797974 (E_RNA) where: Base-Base interactions energy: -746.949 where: short stacking energy: -332.243 Base-Backbone interact. energy: -0.650 local terms energy: -368.199487 where: bonds (distance) C4'-P energy: -65.044 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -75.183 flat angles P-C4'-P energy: -61.430 tors. eta vs tors. theta energy: -95.450 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1249.685257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.685257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.285257 (E_RNA) where: Base-Base interactions energy: -759.691 where: short stacking energy: -346.716 Base-Backbone interact. energy: -0.584 local terms energy: -340.010407 where: bonds (distance) C4'-P energy: -70.100 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -67.354 flat angles P-C4'-P energy: -45.946 tors. eta vs tors. theta energy: -94.850 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: 207 Temperature: 1.100000 Total energy: -1159.031514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.031514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.431514 (E_RNA) where: Base-Base interactions energy: -684.307 where: short stacking energy: -294.339 Base-Backbone interact. energy: -2.777 local terms energy: -324.347504 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -78.927 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -76.841 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: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1117.347859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.347859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.947859 (E_RNA) where: Base-Base interactions energy: -656.121 where: short stacking energy: -291.007 Base-Backbone interact. energy: -1.353 local terms energy: -310.474002 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -69.605 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -82.513 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1032.633125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.633125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.233125 (E_RNA) where: Base-Base interactions energy: -596.553 where: short stacking energy: -254.206 Base-Backbone interact. energy: -0.546 local terms energy: -286.133658 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -68.853 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: 207 Temperature: 1.250000 Total energy: -895.074409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.074409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.874409 (E_RNA) where: Base-Base interactions energy: -491.619 where: short stacking energy: -229.096 Base-Backbone interact. energy: -0.470 local terms energy: -251.785490 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -48.405 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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -949.355187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.355187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.955187 (E_RNA) where: Base-Base interactions energy: -531.532 where: short stacking energy: -233.596 Base-Backbone interact. energy: -0.776 local terms energy: -276.647150 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -50.026 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -870.937207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.937207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.337207 (E_RNA) where: Base-Base interactions energy: -456.681 where: short stacking energy: -197.600 Base-Backbone interact. energy: -1.301 local terms energy: -265.354302 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -42.616 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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1385.162796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.162796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.762796 (E_RNA) where: Base-Base interactions energy: -850.367 where: short stacking energy: -356.631 Base-Backbone interact. energy: -0.045 local terms energy: -385.350834 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -81.425 flat angles P-C4'-P energy: -50.655 tors. eta vs tors. theta energy: -113.533 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1341.667379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.667379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.267379 (E_RNA) where: Base-Base interactions energy: -818.125 where: short stacking energy: -349.739 Base-Backbone interact. energy: 0.472 local terms energy: -374.614137 where: bonds (distance) C4'-P energy: -71.900 bonds (distance) P-C4' energy: -74.536 flat angles C4'-P-C4' energy: -80.377 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -98.917 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1260.670468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.670468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.870468 (E_RNA) where: Base-Base interactions energy: -762.406 where: short stacking energy: -321.831 Base-Backbone interact. energy: -0.850 local terms energy: -351.614579 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -94.993 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1195.135469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.135469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.535469 (E_RNA) where: Base-Base interactions energy: -705.952 where: short stacking energy: -304.516 Base-Backbone interact. energy: -2.111 local terms energy: -339.472538 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -90.379 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1129.511457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.511457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.111457 (E_RNA) where: Base-Base interactions energy: -672.977 where: short stacking energy: -277.466 Base-Backbone interact. energy: -0.336 local terms energy: -306.798744 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -74.408 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -74.502 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1110.758778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.758778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.558778 (E_RNA) where: Base-Base interactions energy: -663.102 where: short stacking energy: -267.811 Base-Backbone interact. energy: -1.891 local terms energy: -294.565812 where: bonds (distance) C4'-P energy: -57.305 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -68.692 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -64.351 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: 208 Temperature: 1.200000 Total energy: -1049.990837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.990837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.590837 (E_RNA) where: Base-Base interactions energy: -602.200 where: short stacking energy: -275.886 Base-Backbone interact. energy: -0.770 local terms energy: -297.621258 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -75.311 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: 208 Temperature: 1.250000 Total energy: -921.213997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.213997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.813997 (E_RNA) where: Base-Base interactions energy: -488.881 where: short stacking energy: -223.739 Base-Backbone interact. energy: 0.260 local terms energy: -283.192566 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -56.917 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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -914.370177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.370177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.570177 (E_RNA) where: Base-Base interactions energy: -502.099 where: short stacking energy: -237.223 Base-Backbone interact. energy: 1.968 local terms energy: -268.439175 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -55.766 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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -866.044086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.044086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.444086 (E_RNA) where: Base-Base interactions energy: -480.532 where: short stacking energy: -205.683 Base-Backbone interact. energy: 1.125 local terms energy: -239.036643 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -45.221 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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1382.380482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.380482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.980482 (E_RNA) where: Base-Base interactions energy: -851.256 where: short stacking energy: -356.485 Base-Backbone interact. energy: -1.959 local terms energy: -379.765449 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -76.929 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -113.614 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1330.920406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.920406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.720406 (E_RNA) where: Base-Base interactions energy: -838.855 where: short stacking energy: -349.818 Base-Backbone interact. energy: -2.127 local terms energy: -338.737854 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -69.038 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -99.477 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1266.021891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.021891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.221891 (E_RNA) where: Base-Base interactions energy: -794.101 where: short stacking energy: -332.328 Base-Backbone interact. energy: -0.043 local terms energy: -326.077526 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -72.332 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -88.411 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: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1192.646069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.646069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.246069 (E_RNA) where: Base-Base interactions energy: -722.110 where: short stacking energy: -304.760 Base-Backbone interact. energy: 1.405 local terms energy: -322.541512 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -62.230 flat angles C4'-P-C4' energy: -65.642 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -95.744 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: 209 Temperature: 1.100000 Total energy: -1136.948129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.948129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.548129 (E_RNA) where: Base-Base interactions energy: -678.243 where: short stacking energy: -291.502 Base-Backbone interact. energy: 2.966 local terms energy: -312.271115 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -83.513 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: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1121.564728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.564728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.364728 (E_RNA) where: Base-Base interactions energy: -633.094 where: short stacking energy: -265.005 Base-Backbone interact. energy: 3.003 local terms energy: -340.273199 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -72.609 flat angles C4'-P-C4' energy: -68.457 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -81.194 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: 209 Temperature: 1.200000 Total energy: -1001.334717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.334717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.134717 (E_RNA) where: Base-Base interactions energy: -599.415 where: short stacking energy: -236.450 Base-Backbone interact. energy: -0.766 local terms energy: -249.954326 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -63.158 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -985.013063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.013063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.813063 (E_RNA) where: Base-Base interactions energy: -568.272 where: short stacking energy: -242.119 Base-Backbone interact. energy: -0.295 local terms energy: -274.246449 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -61.633 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: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -874.981812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.981812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.581812 (E_RNA) where: Base-Base interactions energy: -466.003 where: short stacking energy: -193.572 Base-Backbone interact. energy: -1.393 local terms energy: -258.186604 where: bonds (distance) C4'-P energy: -62.430 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -38.504 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -880.448709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.448709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.048709 (E_RNA) where: Base-Base interactions energy: -479.827 where: short stacking energy: -201.270 Base-Backbone interact. energy: 1.213 local terms energy: -252.434315 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -42.205 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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1370.449496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.449496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.249496 (E_RNA) where: Base-Base interactions energy: -849.578 where: short stacking energy: -348.202 Base-Backbone interact. energy: 0.666 local terms energy: -370.336820 where: bonds (distance) C4'-P energy: -68.416 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -79.561 flat angles P-C4'-P energy: -54.044 tors. eta vs tors. theta energy: -104.866 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1326.666845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.266845 (E_RNA) where: Base-Base interactions energy: -825.713 where: short stacking energy: -342.928 Base-Backbone interact. energy: -1.345 local terms energy: -350.208937 where: bonds (distance) C4'-P energy: -68.502 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -96.037 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: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1269.775387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.775387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.175387 (E_RNA) where: Base-Base interactions energy: -788.573 where: short stacking energy: -339.277 Base-Backbone interact. energy: -1.564 local terms energy: -332.038685 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -71.808 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -101.485 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1196.890689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.890689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.690689 (E_RNA) where: Base-Base interactions energy: -721.585 where: short stacking energy: -302.669 Base-Backbone interact. energy: -0.863 local terms energy: -323.242527 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -67.493 flat angles C4'-P-C4' energy: -70.327 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -86.201 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1156.574506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.574506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.174506 (E_RNA) where: Base-Base interactions energy: -698.275 where: short stacking energy: -277.214 Base-Backbone interact. energy: -1.609 local terms energy: -307.290460 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -69.418 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -78.556 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1122.044345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.044345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.844345 (E_RNA) where: Base-Base interactions energy: -648.135 where: short stacking energy: -275.485 Base-Backbone interact. energy: -1.184 local terms energy: -321.525977 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -48.091 tors. eta vs tors. theta energy: -79.667 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -987.407391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.407391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.007391 (E_RNA) where: Base-Base interactions energy: -549.195 where: short stacking energy: -237.659 Base-Backbone interact. energy: -1.988 local terms energy: -286.824481 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -62.424 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: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1014.324616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.324616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.124616 (E_RNA) where: Base-Base interactions energy: -595.187 where: short stacking energy: -247.245 Base-Backbone interact. energy: 0.734 local terms energy: -268.671704 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -62.022 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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -891.436996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.436996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.636996 (E_RNA) where: Base-Base interactions energy: -498.738 where: short stacking energy: -220.522 Base-Backbone interact. energy: -0.908 local terms energy: -245.990847 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -55.973 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: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -860.794968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.794968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.594968 (E_RNA) where: Base-Base interactions energy: -471.653 where: short stacking energy: -190.760 Base-Backbone interact. energy: -2.676 local terms energy: -244.266250 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -65.017 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -41.062 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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1366.022587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.022587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.822587 (E_RNA) where: Base-Base interactions energy: -836.624 where: short stacking energy: -352.478 Base-Backbone interact. energy: -1.663 local terms energy: -376.535420 where: bonds (distance) C4'-P energy: -68.127 bonds (distance) P-C4' energy: -74.309 flat angles C4'-P-C4' energy: -79.352 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -106.238 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: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1334.124934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.124934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.724934 (E_RNA) where: Base-Base interactions energy: -823.896 where: short stacking energy: -337.024 Base-Backbone interact. energy: -3.019 local terms energy: -357.810230 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -65.731 flat angles C4'-P-C4' energy: -70.392 flat angles P-C4'-P energy: -56.686 tors. eta vs tors. theta energy: -107.450 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1255.950885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.950885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.750885 (E_RNA) where: Base-Base interactions energy: -763.724 where: short stacking energy: -328.747 Base-Backbone interact. energy: 0.110 local terms energy: -341.137037 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -54.874 tors. eta vs tors. theta energy: -93.456 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1184.902672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.902672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.702672 (E_RNA) where: Base-Base interactions energy: -706.471 where: short stacking energy: -315.996 Base-Backbone interact. energy: -1.150 local terms energy: -326.081779 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -83.305 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -79.289 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1130.715081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.715081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.315081 (E_RNA) where: Base-Base interactions energy: -658.240 where: short stacking energy: -298.059 Base-Backbone interact. energy: -1.231 local terms energy: -321.844640 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -80.198 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1119.166738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.166738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.966738 (E_RNA) where: Base-Base interactions energy: -670.098 where: short stacking energy: -265.187 Base-Backbone interact. energy: -1.099 local terms energy: -296.770001 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -74.333 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -947.847072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.847072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.847072 (E_RNA) where: Base-Base interactions energy: -519.995 where: short stacking energy: -230.898 Base-Backbone interact. energy: -0.827 local terms energy: -283.024716 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -63.806 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: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -977.332487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.332487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.732487 (E_RNA) where: Base-Base interactions energy: -558.666 where: short stacking energy: -243.273 Base-Backbone interact. energy: 4.909 local terms energy: -275.975796 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -69.191 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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -889.137575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.137575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.337575 (E_RNA) where: Base-Base interactions energy: -490.208 where: short stacking energy: -190.986 Base-Backbone interact. energy: -0.552 local terms energy: -252.577109 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -47.927 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: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -846.097551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.097551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.697551 (E_RNA) where: Base-Base interactions energy: -450.565 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.180 local terms energy: -245.953389 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -36.845 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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1388.698766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.698766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.098766 (E_RNA) where: Base-Base interactions energy: -863.983 where: short stacking energy: -361.207 Base-Backbone interact. energy: -0.437 local terms energy: -376.678823 where: bonds (distance) C4'-P energy: -69.495 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -81.688 flat angles P-C4'-P energy: -49.351 tors. eta vs tors. theta energy: -109.116 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1354.230536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.230536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.830536 (E_RNA) where: Base-Base interactions energy: -828.275 where: short stacking energy: -357.982 Base-Backbone interact. energy: -4.373 local terms energy: -372.182801 where: bonds (distance) C4'-P energy: -72.993 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -72.176 flat angles P-C4'-P energy: -54.630 tors. eta vs tors. theta energy: -108.532 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1276.726533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.726533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.326533 (E_RNA) where: Base-Base interactions energy: -779.688 where: short stacking energy: -330.783 Base-Backbone interact. energy: -1.495 local terms energy: -346.142892 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -97.180 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1169.419586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.419586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.019586 (E_RNA) where: Base-Base interactions energy: -708.343 where: short stacking energy: -303.543 Base-Backbone interact. energy: 0.138 local terms energy: -311.814360 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -65.800 flat angles C4'-P-C4' energy: -71.266 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -77.947 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1139.114781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.114781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.314781 (E_RNA) where: Base-Base interactions energy: -665.380 where: short stacking energy: -298.318 Base-Backbone interact. energy: -1.287 local terms energy: -326.647912 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -79.208 flat angles C4'-P-C4' energy: -68.537 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -84.067 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: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1074.174157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.174157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.374157 (E_RNA) where: Base-Base interactions energy: -641.958 where: short stacking energy: -256.167 Base-Backbone interact. energy: -0.650 local terms energy: -285.765501 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -61.219 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: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1036.847299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.847299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.247299 (E_RNA) where: Base-Base interactions energy: -610.679 where: short stacking energy: -262.472 Base-Backbone interact. energy: -0.683 local terms energy: -277.885817 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -63.571 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -955.061555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.061555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.261555 (E_RNA) where: Base-Base interactions energy: -547.672 where: short stacking energy: -238.700 Base-Backbone interact. energy: 1.078 local terms energy: -262.666935 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -54.208 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -901.377530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.377530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.177530 (E_RNA) where: Base-Base interactions energy: -479.059 where: short stacking energy: -211.842 Base-Backbone interact. energy: -0.406 local terms energy: -270.712185 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -43.007 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -838.108977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.108977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.508977 (E_RNA) where: Base-Base interactions energy: -458.939 where: short stacking energy: -197.980 Base-Backbone interact. energy: -1.496 local terms energy: -230.073562 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -38.058 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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1395.890192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.890192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.690192 (E_RNA) where: Base-Base interactions energy: -859.947 where: short stacking energy: -352.958 Base-Backbone interact. energy: -1.763 local terms energy: -382.980175 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -76.695 flat angles C4'-P-C4' energy: -76.607 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -111.059 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: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1349.150086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.150086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.550086 (E_RNA) where: Base-Base interactions energy: -836.363 where: short stacking energy: -327.168 Base-Backbone interact. energy: -2.187 local terms energy: -363.000852 where: bonds (distance) C4'-P energy: -66.474 bonds (distance) P-C4' energy: -69.260 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -95.564 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1275.944720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.944720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.344720 (E_RNA) where: Base-Base interactions energy: -775.624 where: short stacking energy: -327.870 Base-Backbone interact. energy: 0.390 local terms energy: -353.111059 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -73.581 flat angles C4'-P-C4' energy: -72.437 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -94.054 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: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1178.682585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.682585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.482585 (E_RNA) where: Base-Base interactions energy: -702.342 where: short stacking energy: -308.189 Base-Backbone interact. energy: -0.673 local terms energy: -324.467581 where: bonds (distance) C4'-P energy: -65.404 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -89.733 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: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1182.236280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.236280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.636280 (E_RNA) where: Base-Base interactions energy: -699.276 where: short stacking energy: -318.380 Base-Backbone interact. energy: -0.532 local terms energy: -334.828358 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -83.498 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -86.225 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: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1081.302764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.302764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.502764 (E_RNA) where: Base-Base interactions energy: -637.959 where: short stacking energy: -261.174 Base-Backbone interact. energy: 2.062 local terms energy: -299.605081 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -72.737 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1105.851300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.851300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.051300 (E_RNA) where: Base-Base interactions energy: -637.008 where: short stacking energy: -273.786 Base-Backbone interact. energy: -1.068 local terms energy: -321.975131 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -66.583 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -79.427 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -911.936258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.936258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.736258 (E_RNA) where: Base-Base interactions energy: -500.407 where: short stacking energy: -220.644 Base-Backbone interact. energy: 0.528 local terms energy: -269.856949 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -52.605 tors. eta vs tors. theta energy: -55.094 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -887.577571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.577571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.977571 (E_RNA) where: Base-Base interactions energy: -493.181 where: short stacking energy: -202.832 Base-Backbone interact. energy: -0.600 local terms energy: -246.196306 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -67.743 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -48.048 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -846.504880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.504880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.104880 (E_RNA) where: Base-Base interactions energy: -461.896 where: short stacking energy: -180.280 Base-Backbone interact. energy: 4.982 local terms energy: -240.190696 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -35.520 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: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1362.365074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.365074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.165074 (E_RNA) where: Base-Base interactions energy: -836.780 where: short stacking energy: -348.676 Base-Backbone interact. energy: -1.393 local terms energy: -372.992243 where: bonds (distance) C4'-P energy: -78.382 bonds (distance) P-C4' energy: -68.362 flat angles C4'-P-C4' energy: -73.162 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -109.171 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: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1382.091059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.091059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.891059 (E_RNA) where: Base-Base interactions energy: -844.127 where: short stacking energy: -345.154 Base-Backbone interact. energy: -1.760 local terms energy: -385.004488 where: bonds (distance) C4'-P energy: -77.135 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -75.002 flat angles P-C4'-P energy: -55.323 tors. eta vs tors. theta energy: -108.254 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: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1278.621659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.621659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.421659 (E_RNA) where: Base-Base interactions energy: -766.902 where: short stacking energy: -325.983 Base-Backbone interact. energy: -1.312 local terms energy: -359.207725 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -72.222 flat angles C4'-P-C4' energy: -75.377 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -88.335 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1176.153993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.153993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.953993 (E_RNA) where: Base-Base interactions energy: -697.010 where: short stacking energy: -303.684 Base-Backbone interact. energy: -0.861 local terms energy: -327.083295 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -74.637 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -94.475 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1138.442134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.442134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.842134 (E_RNA) where: Base-Base interactions energy: -654.521 where: short stacking energy: -291.697 Base-Backbone interact. energy: -0.668 local terms energy: -335.653947 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -67.314 flat angles C4'-P-C4' energy: -71.424 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -84.296 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: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1096.364211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.364211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.164211 (E_RNA) where: Base-Base interactions energy: -641.393 where: short stacking energy: -270.891 Base-Backbone interact. energy: -1.807 local terms energy: -301.964437 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -72.745 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1074.959126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.959126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.359126 (E_RNA) where: Base-Base interactions energy: -637.049 where: short stacking energy: -273.572 Base-Backbone interact. energy: -0.300 local terms energy: -290.010391 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -70.734 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -67.278 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -902.338530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.338530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.538530 (E_RNA) where: Base-Base interactions energy: -491.110 where: short stacking energy: -217.932 Base-Backbone interact. energy: -1.019 local terms energy: -264.409758 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -53.324 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: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -869.367807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.367807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.567807 (E_RNA) where: Base-Base interactions energy: -469.217 where: short stacking energy: -212.802 Base-Backbone interact. energy: 1.004 local terms energy: -255.354581 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -47.378 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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -849.469382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.469382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.669382 (E_RNA) where: Base-Base interactions energy: -477.315 where: short stacking energy: -198.285 Base-Backbone interact. energy: 0.829 local terms energy: -227.183380 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -43.238 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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1356.399745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.399745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.999745 (E_RNA) where: Base-Base interactions energy: -827.669 where: short stacking energy: -349.326 Base-Backbone interact. energy: -3.228 local terms energy: -376.102765 where: bonds (distance) C4'-P energy: -71.062 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -101.169 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: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1296.061449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.061449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.861449 (E_RNA) where: Base-Base interactions energy: -780.943 where: short stacking energy: -330.516 Base-Backbone interact. energy: -1.114 local terms energy: -362.804986 where: bonds (distance) C4'-P energy: -69.280 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -98.027 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1319.304771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.304771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.104771 (E_RNA) where: Base-Base interactions energy: -814.812 where: short stacking energy: -321.769 Base-Backbone interact. energy: -1.310 local terms energy: -351.982264 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -66.661 flat angles P-C4'-P energy: -55.413 tors. eta vs tors. theta energy: -100.554 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: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1169.084760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.084760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.684760 (E_RNA) where: Base-Base interactions energy: -687.372 where: short stacking energy: -305.721 Base-Backbone interact. energy: 2.293 local terms energy: -334.606462 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -90.707 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1157.008876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.008876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.808876 (E_RNA) where: Base-Base interactions energy: -668.466 where: short stacking energy: -319.872 Base-Backbone interact. energy: -1.193 local terms energy: -336.149450 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -74.730 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -93.313 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1079.105855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.105855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.705855 (E_RNA) where: Base-Base interactions energy: -623.910 where: short stacking energy: -278.150 Base-Backbone interact. energy: -0.923 local terms energy: -304.871941 where: bonds (distance) C4'-P energy: -66.868 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -64.718 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -72.818 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1072.764185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.764185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.364185 (E_RNA) where: Base-Base interactions energy: -630.807 where: short stacking energy: -269.044 Base-Backbone interact. energy: 1.613 local terms energy: -303.170650 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -69.925 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -76.543 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -900.326404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.326404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.926404 (E_RNA) where: Base-Base interactions energy: -491.966 where: short stacking energy: -206.581 Base-Backbone interact. energy: 0.222 local terms energy: -259.182535 where: bonds (distance) C4'-P energy: -67.202 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -54.977 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -881.943134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.943134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.343134 (E_RNA) where: Base-Base interactions energy: -492.524 where: short stacking energy: -209.843 Base-Backbone interact. energy: -2.650 local terms energy: -239.169179 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -53.594 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: 215 Temperature: 1.350000 Total energy: -854.587448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.587448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.787448 (E_RNA) where: Base-Base interactions energy: -473.417 where: short stacking energy: -204.078 Base-Backbone interact. energy: -0.919 local terms energy: -234.451784 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -46.963 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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1367.705520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.705520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.505520 (E_RNA) where: Base-Base interactions energy: -834.560 where: short stacking energy: -341.977 Base-Backbone interact. energy: -0.471 local terms energy: -381.475086 where: bonds (distance) C4'-P energy: -72.035 bonds (distance) P-C4' energy: -75.182 flat angles C4'-P-C4' energy: -75.872 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -108.481 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1282.873155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.873155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.473155 (E_RNA) where: Base-Base interactions energy: -766.024 where: short stacking energy: -325.466 Base-Backbone interact. energy: -1.696 local terms energy: -365.752835 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -76.391 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -95.140 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: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1315.176790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.176790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.976790 (E_RNA) where: Base-Base interactions energy: -780.709 where: short stacking energy: -326.853 Base-Backbone interact. energy: 0.068 local terms energy: -383.335764 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -80.405 flat angles P-C4'-P energy: -64.097 tors. eta vs tors. theta energy: -109.261 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1207.464203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.464203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.864203 (E_RNA) where: Base-Base interactions energy: -722.067 where: short stacking energy: -326.820 Base-Backbone interact. energy: -0.794 local terms energy: -337.003005 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -89.071 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: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1114.854558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.854558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.454558 (E_RNA) where: Base-Base interactions energy: -658.720 where: short stacking energy: -287.701 Base-Backbone interact. energy: -0.958 local terms energy: -305.776750 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -75.285 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -77.922 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: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1065.595209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.595209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.195209 (E_RNA) where: Base-Base interactions energy: -631.617 where: short stacking energy: -242.754 Base-Backbone interact. energy: -0.380 local terms energy: -284.198790 where: bonds (distance) C4'-P energy: -65.003 bonds (distance) P-C4' energy: -63.604 flat angles C4'-P-C4' energy: -65.825 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -62.385 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1053.409250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.409250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.609250 (E_RNA) where: Base-Base interactions energy: -596.692 where: short stacking energy: -273.563 Base-Backbone interact. energy: 0.699 local terms energy: -311.616378 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -71.910 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -79.682 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: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -914.710276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.710276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.910276 (E_RNA) where: Base-Base interactions energy: -509.856 where: short stacking energy: -233.827 Base-Backbone interact. energy: 0.682 local terms energy: -259.735903 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -49.372 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -876.895005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.895005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.095005 (E_RNA) where: Base-Base interactions energy: -494.579 where: short stacking energy: -221.599 Base-Backbone interact. energy: -1.802 local terms energy: -234.713760 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -41.815 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -862.362100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.362100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.962100 (E_RNA) where: Base-Base interactions energy: -457.906 where: short stacking energy: -198.151 Base-Backbone interact. energy: -0.354 local terms energy: -254.702034 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -43.637 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: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1357.260028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.260028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.060028 (E_RNA) where: Base-Base interactions energy: -838.341 where: short stacking energy: -345.389 Base-Backbone interact. energy: 0.084 local terms energy: -367.803605 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -65.257 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -62.119 tors. eta vs tors. theta energy: -101.156 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1331.759602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.759602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.359602 (E_RNA) where: Base-Base interactions energy: -811.534 where: short stacking energy: -354.762 Base-Backbone interact. energy: -0.641 local terms energy: -370.185008 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -72.171 flat angles C4'-P-C4' energy: -82.762 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -107.801 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: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1255.077233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.077233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.477233 (E_RNA) where: Base-Base interactions energy: -752.230 where: short stacking energy: -328.096 Base-Backbone interact. energy: -1.035 local terms energy: -354.211987 where: bonds (distance) C4'-P energy: -70.579 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -73.560 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -93.504 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1158.395490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.395490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.795490 (E_RNA) where: Base-Base interactions energy: -694.350 where: short stacking energy: -297.941 Base-Backbone interact. energy: -0.681 local terms energy: -315.765152 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -72.385 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -73.977 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1145.610201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.610201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.810201 (E_RNA) where: Base-Base interactions energy: -671.585 where: short stacking energy: -285.000 Base-Backbone interact. energy: -0.512 local terms energy: -327.713531 where: bonds (distance) C4'-P energy: -72.229 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -87.975 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1073.833394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.833394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.633394 (E_RNA) where: Base-Base interactions energy: -617.671 where: short stacking energy: -267.397 Base-Backbone interact. energy: 1.083 local terms energy: -306.045001 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -70.817 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -68.208 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1034.757404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.557404 (E_RNA) where: Base-Base interactions energy: -599.912 where: short stacking energy: -266.113 Base-Backbone interact. energy: -0.593 local terms energy: -283.052986 where: bonds (distance) C4'-P energy: -62.945 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -72.179 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -939.513411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.513411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.713411 (E_RNA) where: Base-Base interactions energy: -529.368 where: short stacking energy: -231.684 Base-Backbone interact. energy: 4.354 local terms energy: -268.698539 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -53.428 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -871.582658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.582658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.982658 (E_RNA) where: Base-Base interactions energy: -453.943 where: short stacking energy: -195.775 Base-Backbone interact. energy: -1.168 local terms energy: -268.871808 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -68.500 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -48.292 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: 217 Temperature: 1.350000 Total energy: -866.105111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.105111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.305111 (E_RNA) where: Base-Base interactions energy: -482.104 where: short stacking energy: -195.543 Base-Backbone interact. energy: 2.518 local terms energy: -240.719671 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -44.532 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: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1355.788121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.788121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.588121 (E_RNA) where: Base-Base interactions energy: -827.193 where: short stacking energy: -364.875 Base-Backbone interact. energy: -0.322 local terms energy: -377.073411 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -76.102 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -112.998 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1340.805605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.805605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.405605 (E_RNA) where: Base-Base interactions energy: -814.792 where: short stacking energy: -347.654 Base-Backbone interact. energy: -3.198 local terms energy: -373.416088 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -74.493 flat angles C4'-P-C4' energy: -78.990 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -103.109 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1265.186278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.186278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.386278 (E_RNA) where: Base-Base interactions energy: -778.464 where: short stacking energy: -330.680 Base-Backbone interact. energy: -0.695 local terms energy: -340.226911 where: bonds (distance) C4'-P energy: -65.565 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -95.412 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1155.177016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.177016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.977016 (E_RNA) where: Base-Base interactions energy: -687.569 where: short stacking energy: -291.096 Base-Backbone interact. energy: 1.808 local terms energy: -318.216036 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -86.997 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1143.930873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.930873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.730873 (E_RNA) where: Base-Base interactions energy: -686.598 where: short stacking energy: -275.638 Base-Backbone interact. energy: 1.261 local terms energy: -307.394133 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -77.277 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: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1074.267810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.267810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.267810 (E_RNA) where: Base-Base interactions energy: -624.511 where: short stacking energy: -254.393 Base-Backbone interact. energy: 0.922 local terms energy: -306.678297 where: bonds (distance) C4'-P energy: -64.395 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -64.120 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1054.357443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.357443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.957443 (E_RNA) where: Base-Base interactions energy: -619.383 where: short stacking energy: -263.111 Base-Backbone interact. energy: 3.055 local terms energy: -288.629346 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -67.816 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -940.611632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.611632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.211632 (E_RNA) where: Base-Base interactions energy: -543.613 where: short stacking energy: -219.595 Base-Backbone interact. energy: 0.628 local terms energy: -248.226146 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -56.398 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -931.394672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.394672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.394672 (E_RNA) where: Base-Base interactions energy: -523.314 where: short stacking energy: -229.773 Base-Backbone interact. energy: 0.038 local terms energy: -264.118275 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -68.289 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -57.910 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -852.684267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.684267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.084267 (E_RNA) where: Base-Base interactions energy: -469.944 where: short stacking energy: -219.304 Base-Backbone interact. energy: -0.642 local terms energy: -234.497920 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -48.018 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: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1377.019491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.019491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.619491 (E_RNA) where: Base-Base interactions energy: -838.902 where: short stacking energy: -375.663 Base-Backbone interact. energy: -0.256 local terms energy: -388.461181 where: bonds (distance) C4'-P energy: -64.422 bonds (distance) P-C4' energy: -73.948 flat angles C4'-P-C4' energy: -76.250 flat angles P-C4'-P energy: -56.391 tors. eta vs tors. theta energy: -117.449 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1339.762535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.762535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.562535 (E_RNA) where: Base-Base interactions energy: -833.642 where: short stacking energy: -349.746 Base-Backbone interact. energy: -1.705 local terms energy: -353.215606 where: bonds (distance) C4'-P energy: -65.766 bonds (distance) P-C4' energy: -64.270 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -52.421 tors. eta vs tors. theta energy: -105.839 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1275.933660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.933660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.933660 (E_RNA) where: Base-Base interactions energy: -784.260 where: short stacking energy: -318.388 Base-Backbone interact. energy: -0.424 local terms energy: -347.249202 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -64.084 flat angles C4'-P-C4' energy: -76.855 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -106.668 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1152.458530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.458530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.258530 (E_RNA) where: Base-Base interactions energy: -657.216 where: short stacking energy: -273.545 Base-Backbone interact. energy: -2.660 local terms energy: -341.382619 where: bonds (distance) C4'-P energy: -64.254 bonds (distance) P-C4' energy: -71.874 flat angles C4'-P-C4' energy: -72.787 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -85.652 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1107.285892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.285892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.485892 (E_RNA) where: Base-Base interactions energy: -639.729 where: short stacking energy: -288.639 Base-Backbone interact. energy: -0.442 local terms energy: -321.314147 where: bonds (distance) C4'-P energy: -57.858 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -81.057 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1089.664360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.664360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.864360 (E_RNA) where: Base-Base interactions energy: -640.323 where: short stacking energy: -269.507 Base-Backbone interact. energy: -1.133 local terms energy: -302.409076 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -72.526 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1058.619103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.619103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.219103 (E_RNA) where: Base-Base interactions energy: -626.469 where: short stacking energy: -272.047 Base-Backbone interact. energy: 3.792 local terms energy: -286.541770 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -71.989 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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -988.321694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.321694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.121694 (E_RNA) where: Base-Base interactions energy: -560.150 where: short stacking energy: -232.445 Base-Backbone interact. energy: 0.599 local terms energy: -277.570889 where: bonds (distance) C4'-P energy: -63.015 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -57.953 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -945.013280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.013280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.613280 (E_RNA) where: Base-Base interactions energy: -512.487 where: short stacking energy: -214.795 Base-Backbone interact. energy: -1.103 local terms energy: -282.022703 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -53.568 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -861.731415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.731415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.131415 (E_RNA) where: Base-Base interactions energy: -486.366 where: short stacking energy: -199.335 Base-Backbone interact. energy: 0.866 local terms energy: -228.632121 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -43.531 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1368.918817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.918817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.518817 (E_RNA) where: Base-Base interactions energy: -828.942 where: short stacking energy: -362.623 Base-Backbone interact. energy: -0.701 local terms energy: -389.875966 where: bonds (distance) C4'-P energy: -72.860 bonds (distance) P-C4' energy: -69.993 flat angles C4'-P-C4' energy: -74.209 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -117.043 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: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1324.680081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.680081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.280081 (E_RNA) where: Base-Base interactions energy: -819.676 where: short stacking energy: -354.152 Base-Backbone interact. energy: -0.127 local terms energy: -355.476925 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -107.853 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1298.615246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.615246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.015246 (E_RNA) where: Base-Base interactions energy: -802.107 where: short stacking energy: -334.779 Base-Backbone interact. energy: -1.222 local terms energy: -347.685781 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -69.310 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -103.239 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1160.623742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.623742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.223742 (E_RNA) where: Base-Base interactions energy: -671.673 where: short stacking energy: -305.499 Base-Backbone interact. energy: -1.692 local terms energy: -337.858421 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -88.069 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: 220 Temperature: 1.100000 Total energy: -1101.484936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.484936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.084936 (E_RNA) where: Base-Base interactions energy: -644.040 where: short stacking energy: -270.623 Base-Backbone interact. energy: -0.957 local terms energy: -307.088061 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -68.719 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -62.040 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1109.554193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.554193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.154193 (E_RNA) where: Base-Base interactions energy: -643.021 where: short stacking energy: -276.543 Base-Backbone interact. energy: -3.288 local terms energy: -313.845142 where: bonds (distance) C4'-P energy: -64.710 bonds (distance) P-C4' energy: -65.810 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -77.920 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1031.005332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.005332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.605332 (E_RNA) where: Base-Base interactions energy: -601.352 where: short stacking energy: -251.028 Base-Backbone interact. energy: -1.397 local terms energy: -278.856659 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -64.382 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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -967.485713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.485713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.085713 (E_RNA) where: Base-Base interactions energy: -553.611 where: short stacking energy: -236.531 Base-Backbone interact. energy: -0.699 local terms energy: -263.775692 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -54.321 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -880.663825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.663825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.263825 (E_RNA) where: Base-Base interactions energy: -482.523 where: short stacking energy: -214.983 Base-Backbone interact. energy: -0.863 local terms energy: -247.877673 where: bonds (distance) C4'-P energy: -69.015 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -43.564 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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -870.212071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.212071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.812071 (E_RNA) where: Base-Base interactions energy: -469.531 where: short stacking energy: -205.477 Base-Backbone interact. energy: 0.740 local terms energy: -252.020613 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -48.611 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: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1349.898937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.898937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.298937 (E_RNA) where: Base-Base interactions energy: -818.417 where: short stacking energy: -346.973 Base-Backbone interact. energy: -2.365 local terms energy: -381.516904 where: bonds (distance) C4'-P energy: -64.570 bonds (distance) P-C4' energy: -80.254 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -102.235 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1292.300660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.300660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.100660 (E_RNA) where: Base-Base interactions energy: -784.616 where: short stacking energy: -333.882 Base-Backbone interact. energy: -0.068 local terms energy: -356.416536 where: bonds (distance) C4'-P energy: -73.357 bonds (distance) P-C4' energy: -69.835 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -94.878 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1315.381463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.381463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.981463 (E_RNA) where: Base-Base interactions energy: -820.620 where: short stacking energy: -342.959 Base-Backbone interact. energy: 2.249 local terms energy: -347.610129 where: bonds (distance) C4'-P energy: -57.434 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -98.015 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: 221 Temperature: 1.050000 Total energy: -1177.505072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.505072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.905072 (E_RNA) where: Base-Base interactions energy: -692.827 where: short stacking energy: -307.486 Base-Backbone interact. energy: -0.546 local terms energy: -336.531678 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -92.852 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1112.692196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.692196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.292196 (E_RNA) where: Base-Base interactions energy: -658.226 where: short stacking energy: -281.865 Base-Backbone interact. energy: 0.962 local terms energy: -306.028082 where: bonds (distance) C4'-P energy: -63.773 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -67.825 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: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1070.495618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.495618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.695618 (E_RNA) where: Base-Base interactions energy: -621.217 where: short stacking energy: -262.562 Base-Backbone interact. energy: -0.137 local terms energy: -303.341569 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -68.361 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -72.936 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1055.501446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.501446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.901446 (E_RNA) where: Base-Base interactions energy: -610.121 where: short stacking energy: -248.003 Base-Backbone interact. energy: 0.640 local terms energy: -298.420727 where: bonds (distance) C4'-P energy: -71.323 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -69.002 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: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -992.177100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.177100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.777100 (E_RNA) where: Base-Base interactions energy: -581.333 where: short stacking energy: -223.493 Base-Backbone interact. energy: -1.021 local terms energy: -260.422369 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -68.823 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -50.068 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -855.900461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.900461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.300461 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.138 local terms energy: -269.691703 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -67.851 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -43.985 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: 221 Temperature: 1.350000 Total energy: -882.251117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.251117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.851117 (E_RNA) where: Base-Base interactions energy: -498.455 where: short stacking energy: -210.512 Base-Backbone interact. energy: -0.011 local terms energy: -234.384770 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -63.876 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -41.058 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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1361.432975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.432975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.232975 (E_RNA) where: Base-Base interactions energy: -844.041 where: short stacking energy: -350.546 Base-Backbone interact. energy: 0.001 local terms energy: -366.193091 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -51.588 tors. eta vs tors. theta energy: -115.678 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1290.554572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.554572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.354572 (E_RNA) where: Base-Base interactions energy: -772.346 where: short stacking energy: -320.477 Base-Backbone interact. energy: -2.170 local terms energy: -364.838020 where: bonds (distance) C4'-P energy: -69.758 bonds (distance) P-C4' energy: -71.140 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -53.964 tors. eta vs tors. theta energy: -95.518 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: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1295.974305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.974305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.574305 (E_RNA) where: Base-Base interactions energy: -801.755 where: short stacking energy: -330.150 Base-Backbone interact. energy: -3.477 local terms energy: -341.342396 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -74.881 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -99.133 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: 222 Temperature: 1.050000 Total energy: -1160.807768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.807768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.007768 (E_RNA) where: Base-Base interactions energy: -688.826 where: short stacking energy: -308.574 Base-Backbone interact. energy: -1.242 local terms energy: -324.939071 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -83.249 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1098.629853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.629853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.429853 (E_RNA) where: Base-Base interactions energy: -642.726 where: short stacking energy: -277.221 Base-Backbone interact. energy: 5.565 local terms energy: -310.269653 where: bonds (distance) C4'-P energy: -73.582 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -69.266 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -65.973 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1089.577041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.577041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.977041 (E_RNA) where: Base-Base interactions energy: -646.012 where: short stacking energy: -294.686 Base-Backbone interact. energy: -0.146 local terms energy: -295.819060 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -81.775 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: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1043.790319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.790319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.790319 (E_RNA) where: Base-Base interactions energy: -586.949 where: short stacking energy: -256.094 Base-Backbone interact. energy: -2.330 local terms energy: -310.510657 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -79.609 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -982.781628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.781628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.381628 (E_RNA) where: Base-Base interactions energy: -580.059 where: short stacking energy: -240.460 Base-Backbone interact. energy: 5.609 local terms energy: -258.931273 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -54.516 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -890.674376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.674376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.274376 (E_RNA) where: Base-Base interactions energy: -498.211 where: short stacking energy: -211.825 Base-Backbone interact. energy: -0.955 local terms energy: -242.107677 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -42.538 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: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -838.712875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.712875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.512875 (E_RNA) where: Base-Base interactions energy: -445.698 where: short stacking energy: -193.744 Base-Backbone interact. energy: -1.941 local terms energy: -248.873785 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -44.635 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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1366.927568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.927568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.527568 (E_RNA) where: Base-Base interactions energy: -842.524 where: short stacking energy: -353.900 Base-Backbone interact. energy: -0.282 local terms energy: -374.721721 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -53.328 tors. eta vs tors. theta energy: -111.418 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1286.044245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.044245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.644245 (E_RNA) where: Base-Base interactions energy: -793.297 where: short stacking energy: -325.892 Base-Backbone interact. energy: 1.203 local terms energy: -344.549745 where: bonds (distance) C4'-P energy: -71.091 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -92.308 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: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1332.639596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.639596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.439596 (E_RNA) where: Base-Base interactions energy: -826.370 where: short stacking energy: -347.312 Base-Backbone interact. energy: -2.091 local terms energy: -352.979187 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -68.318 flat angles C4'-P-C4' energy: -68.500 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -100.186 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: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1182.405663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.405663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.805663 (E_RNA) where: Base-Base interactions energy: -682.791 where: short stacking energy: -308.353 Base-Backbone interact. energy: -0.580 local terms energy: -351.434930 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -92.515 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1090.313829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.313829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.113829 (E_RNA) where: Base-Base interactions energy: -636.812 where: short stacking energy: -266.512 Base-Backbone interact. energy: 0.484 local terms energy: -302.785881 where: bonds (distance) C4'-P energy: -69.623 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -62.492 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1098.935787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.935787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.135787 (E_RNA) where: Base-Base interactions energy: -636.299 where: short stacking energy: -273.629 Base-Backbone interact. energy: -0.756 local terms energy: -316.080363 where: bonds (distance) C4'-P energy: -68.784 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -65.400 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -74.724 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1019.052282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.052282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.452282 (E_RNA) where: Base-Base interactions energy: -586.129 where: short stacking energy: -274.433 Base-Backbone interact. energy: -0.823 local terms energy: -284.499638 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -64.441 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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -901.011024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.011024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.611024 (E_RNA) where: Base-Base interactions energy: -488.065 where: short stacking energy: -218.905 Base-Backbone interact. energy: 1.564 local terms energy: -265.110120 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -49.364 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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -894.933216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.933216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.133216 (E_RNA) where: Base-Base interactions energy: -497.303 where: short stacking energy: -212.283 Base-Backbone interact. energy: 3.059 local terms energy: -254.889563 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -52.087 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -837.519734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.519734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.119734 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.636 local terms energy: -244.814352 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -32.419 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: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1374.039605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.039605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.839605 (E_RNA) where: Base-Base interactions energy: -841.173 where: short stacking energy: -369.559 Base-Backbone interact. energy: -1.289 local terms energy: -380.377753 where: bonds (distance) C4'-P energy: -67.135 bonds (distance) P-C4' energy: -72.319 flat angles C4'-P-C4' energy: -76.992 flat angles P-C4'-P energy: -58.273 tors. eta vs tors. theta energy: -105.659 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: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1283.709593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.709593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.509593 (E_RNA) where: Base-Base interactions energy: -779.642 where: short stacking energy: -348.098 Base-Backbone interact. energy: 0.691 local terms energy: -353.558655 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -69.920 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -99.452 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1324.747891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.747891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.947891 (E_RNA) where: Base-Base interactions energy: -816.702 where: short stacking energy: -334.102 Base-Backbone interact. energy: -0.548 local terms energy: -361.697938 where: bonds (distance) C4'-P energy: -70.121 bonds (distance) P-C4' energy: -72.544 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -101.186 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: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1163.081565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.081565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.681565 (E_RNA) where: Base-Base interactions energy: -678.739 where: short stacking energy: -299.921 Base-Backbone interact. energy: -0.151 local terms energy: -334.791612 where: bonds (distance) C4'-P energy: -62.170 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -72.868 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -78.504 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1095.809476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.809476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.609476 (E_RNA) where: Base-Base interactions energy: -648.647 where: short stacking energy: -274.392 Base-Backbone interact. energy: -1.450 local terms energy: -294.512714 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -75.819 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1087.508852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.508852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.108852 (E_RNA) where: Base-Base interactions energy: -614.740 where: short stacking energy: -264.986 Base-Backbone interact. energy: -1.682 local terms energy: -321.686947 where: bonds (distance) C4'-P energy: -69.479 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -71.187 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -80.501 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1020.904589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.904589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.704589 (E_RNA) where: Base-Base interactions energy: -581.009 where: short stacking energy: -228.113 Base-Backbone interact. energy: 0.123 local terms energy: -288.818451 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -52.558 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -902.922035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.922035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.722035 (E_RNA) where: Base-Base interactions energy: -506.888 where: short stacking energy: -223.837 Base-Backbone interact. energy: -1.072 local terms energy: -252.761758 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -66.683 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -48.388 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -912.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.448855 (E_RNA) where: Base-Base interactions energy: -521.806 where: short stacking energy: -223.227 Base-Backbone interact. energy: -1.469 local terms energy: -240.173642 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -60.356 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -866.991457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.991457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.391457 (E_RNA) where: Base-Base interactions energy: -477.185 where: short stacking energy: -214.345 Base-Backbone interact. energy: -2.163 local terms energy: -240.043650 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -40.983 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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1380.074968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.074968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.074968 (E_RNA) where: Base-Base interactions energy: -845.368 where: short stacking energy: -378.970 Base-Backbone interact. energy: -0.290 local terms energy: -390.416850 where: bonds (distance) C4'-P energy: -76.097 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -75.859 flat angles P-C4'-P energy: -57.559 tors. eta vs tors. theta energy: -114.206 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1324.138100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.138100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.938100 (E_RNA) where: Base-Base interactions energy: -802.855 where: short stacking energy: -329.342 Base-Backbone interact. energy: 0.034 local terms energy: -370.116491 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -73.705 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -56.568 tors. eta vs tors. theta energy: -98.837 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1292.657760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.657760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.057760 (E_RNA) where: Base-Base interactions energy: -778.415 where: short stacking energy: -308.608 Base-Backbone interact. energy: -1.139 local terms energy: -365.504256 where: bonds (distance) C4'-P energy: -74.747 bonds (distance) P-C4' energy: -69.955 flat angles C4'-P-C4' energy: -81.336 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -93.877 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1154.019856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.019856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.419856 (E_RNA) where: Base-Base interactions energy: -674.315 where: short stacking energy: -303.254 Base-Backbone interact. energy: 0.062 local terms energy: -332.167243 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -74.432 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -89.669 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: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1116.617182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.617182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.217182 (E_RNA) where: Base-Base interactions energy: -640.516 where: short stacking energy: -277.925 Base-Backbone interact. energy: -1.413 local terms energy: -325.288321 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -69.091 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -75.288 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1041.719132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.719132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.119132 (E_RNA) where: Base-Base interactions energy: -608.333 where: short stacking energy: -262.183 Base-Backbone interact. energy: -0.484 local terms energy: -285.302016 where: bonds (distance) C4'-P energy: -63.820 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -76.414 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1037.135238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.135238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.535238 (E_RNA) where: Base-Base interactions energy: -596.042 where: short stacking energy: -245.969 Base-Backbone interact. energy: 0.868 local terms energy: -294.361439 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -58.578 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -953.341343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.341343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.941343 (E_RNA) where: Base-Base interactions energy: -542.472 where: short stacking energy: -237.630 Base-Backbone interact. energy: -0.224 local terms energy: -270.245527 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -65.491 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -59.770 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: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -891.605563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.605563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.805563 (E_RNA) where: Base-Base interactions energy: -493.716 where: short stacking energy: -198.107 Base-Backbone interact. energy: -1.602 local terms energy: -250.487202 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -36.922 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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -830.596267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.596267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.796267 (E_RNA) where: Base-Base interactions energy: -460.309 where: short stacking energy: -180.198 Base-Backbone interact. energy: -1.846 local terms energy: -222.641066 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -33.728 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1367.409612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.409612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.209612 (E_RNA) where: Base-Base interactions energy: -832.500 where: short stacking energy: -362.744 Base-Backbone interact. energy: -1.135 local terms energy: -382.574244 where: bonds (distance) C4'-P energy: -78.482 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -80.247 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -114.708 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1320.994686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.994686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.794686 (E_RNA) where: Base-Base interactions energy: -808.296 where: short stacking energy: -327.503 Base-Backbone interact. energy: 3.133 local terms energy: -364.631602 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -68.157 flat angles C4'-P-C4' energy: -70.898 flat angles P-C4'-P energy: -61.271 tors. eta vs tors. theta energy: -103.771 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1270.931641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.931641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.731641 (E_RNA) where: Base-Base interactions energy: -756.290 where: short stacking energy: -320.057 Base-Backbone interact. energy: -1.554 local terms energy: -361.887658 where: bonds (distance) C4'-P energy: -67.672 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -80.725 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -96.248 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1172.225042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.225042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.825042 (E_RNA) where: Base-Base interactions energy: -682.309 where: short stacking energy: -314.691 Base-Backbone interact. energy: -0.224 local terms energy: -340.291547 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -51.825 tors. eta vs tors. theta energy: -92.353 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1122.459722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.459722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.259722 (E_RNA) where: Base-Base interactions energy: -654.073 where: short stacking energy: -273.820 Base-Backbone interact. energy: 0.430 local terms energy: -317.616713 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -83.639 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1057.749536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.749536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.149536 (E_RNA) where: Base-Base interactions energy: -582.330 where: short stacking energy: -247.012 Base-Backbone interact. energy: -0.139 local terms energy: -327.680924 where: bonds (distance) C4'-P energy: -73.382 bonds (distance) P-C4' energy: -75.838 flat angles C4'-P-C4' energy: -71.525 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -61.707 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1055.236031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.236031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.836031 (E_RNA) where: Base-Base interactions energy: -618.682 where: short stacking energy: -257.671 Base-Backbone interact. energy: 3.787 local terms energy: -290.940907 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -68.416 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -954.645618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.645618 (E_RNA) where: Base-Base interactions energy: -543.949 where: short stacking energy: -259.886 Base-Backbone interact. energy: -0.573 local terms energy: -266.123762 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -64.549 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -54.520 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: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -881.716137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.716137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.116137 (E_RNA) where: Base-Base interactions energy: -479.204 where: short stacking energy: -211.279 Base-Backbone interact. energy: -1.957 local terms energy: -252.954322 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -42.456 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -856.200030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.200030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.600030 (E_RNA) where: Base-Base interactions energy: -459.068 where: short stacking energy: -191.469 Base-Backbone interact. energy: 0.097 local terms energy: -249.629351 where: bonds (distance) C4'-P energy: -61.347 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -35.341 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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1386.191851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.191851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.991851 (E_RNA) where: Base-Base interactions energy: -849.375 where: short stacking energy: -384.936 Base-Backbone interact. energy: -0.801 local terms energy: -384.815513 where: bonds (distance) C4'-P energy: -67.002 bonds (distance) P-C4' energy: -69.540 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -120.645 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1301.258168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.258168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.058168 (E_RNA) where: Base-Base interactions energy: -791.625 where: short stacking energy: -326.554 Base-Backbone interact. energy: -0.989 local terms energy: -357.443934 where: bonds (distance) C4'-P energy: -70.758 bonds (distance) P-C4' energy: -62.448 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -55.500 tors. eta vs tors. theta energy: -92.842 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1266.316860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.316860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.916860 (E_RNA) where: Base-Base interactions energy: -769.437 where: short stacking energy: -308.180 Base-Backbone interact. energy: -0.962 local terms energy: -346.518191 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -69.488 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -100.146 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1194.986030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.986030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.386030 (E_RNA) where: Base-Base interactions energy: -705.492 where: short stacking energy: -302.097 Base-Backbone interact. energy: -0.795 local terms energy: -341.098988 where: bonds (distance) C4'-P energy: -75.359 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -71.013 flat angles P-C4'-P energy: -52.842 tors. eta vs tors. theta energy: -82.080 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: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1125.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.754690 (E_RNA) where: Base-Base interactions energy: -663.556 where: short stacking energy: -281.615 Base-Backbone interact. energy: -1.825 local terms energy: -314.373708 where: bonds (distance) C4'-P energy: -63.445 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -66.201 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -77.513 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1086.978693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.978693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.378693 (E_RNA) where: Base-Base interactions energy: -639.512 where: short stacking energy: -266.065 Base-Backbone interact. energy: -0.079 local terms energy: -299.787364 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -68.123 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -68.757 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: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1065.056534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.056534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.656534 (E_RNA) where: Base-Base interactions energy: -617.347 where: short stacking energy: -253.014 Base-Backbone interact. energy: 0.606 local terms energy: -298.915385 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -67.217 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -70.848 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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -966.665630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.665630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.265630 (E_RNA) where: Base-Base interactions energy: -554.713 where: short stacking energy: -234.605 Base-Backbone interact. energy: 0.699 local terms energy: -263.251509 where: bonds (distance) C4'-P energy: -62.977 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -53.308 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -894.443825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.443825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.243825 (E_RNA) where: Base-Base interactions energy: -481.670 where: short stacking energy: -215.320 Base-Backbone interact. energy: -1.439 local terms energy: -260.135347 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -49.991 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -851.819539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.819539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.219539 (E_RNA) where: Base-Base interactions energy: -465.747 where: short stacking energy: -201.980 Base-Backbone interact. energy: 1.743 local terms energy: -240.215558 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -48.490 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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1351.844448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.844448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.444448 (E_RNA) where: Base-Base interactions energy: -822.223 where: short stacking energy: -362.488 Base-Backbone interact. energy: -0.550 local terms energy: -379.672065 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -73.975 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -112.339 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1307.559159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.559159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.959159 (E_RNA) where: Base-Base interactions energy: -801.705 where: short stacking energy: -340.681 Base-Backbone interact. energy: -1.281 local terms energy: -356.972854 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -95.497 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1273.652375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.652375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.052375 (E_RNA) where: Base-Base interactions energy: -775.214 where: short stacking energy: -339.974 Base-Backbone interact. energy: -0.624 local terms energy: -350.215198 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -58.226 tors. eta vs tors. theta energy: -95.809 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1164.535031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.535031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.335031 (E_RNA) where: Base-Base interactions energy: -685.678 where: short stacking energy: -310.659 Base-Backbone interact. energy: -1.197 local terms energy: -326.460189 where: bonds (distance) C4'-P energy: -61.715 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -77.789 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -89.303 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: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1140.839533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.839533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.239533 (E_RNA) where: Base-Base interactions energy: -674.551 where: short stacking energy: -278.733 Base-Backbone interact. energy: -1.100 local terms energy: -317.588516 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -70.809 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -79.330 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1096.032808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.032808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.832808 (E_RNA) where: Base-Base interactions energy: -644.726 where: short stacking energy: -268.357 Base-Backbone interact. energy: -1.692 local terms energy: -298.415002 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -72.822 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -77.912 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1049.344743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.344743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.744743 (E_RNA) where: Base-Base interactions energy: -612.499 where: short stacking energy: -264.894 Base-Backbone interact. energy: -0.813 local terms energy: -288.432998 where: bonds (distance) C4'-P energy: -64.277 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -70.422 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -62.675 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: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -919.645184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.645184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.045184 (E_RNA) where: Base-Base interactions energy: -497.253 where: short stacking energy: -219.934 Base-Backbone interact. energy: -0.688 local terms energy: -274.104530 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -58.169 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -898.659876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.659876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.259876 (E_RNA) where: Base-Base interactions energy: -468.258 where: short stacking energy: -205.631 Base-Backbone interact. energy: -1.223 local terms energy: -279.779774 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -66.169 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -56.742 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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -861.042776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.042776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.842776 (E_RNA) where: Base-Base interactions energy: -474.465 where: short stacking energy: -193.987 Base-Backbone interact. energy: 1.913 local terms energy: -237.290731 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -39.968 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: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1386.055387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.055387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.655387 (E_RNA) where: Base-Base interactions energy: -860.842 where: short stacking energy: -377.147 Base-Backbone interact. energy: -1.059 local terms energy: -374.754072 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -68.590 flat angles C4'-P-C4' energy: -76.858 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -111.124 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: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1302.653000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.653000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.453000 (E_RNA) where: Base-Base interactions energy: -802.830 where: short stacking energy: -330.689 Base-Backbone interact. energy: -0.982 local terms energy: -347.641598 where: bonds (distance) C4'-P energy: -66.751 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -91.051 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1246.821464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.821464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.421464 (E_RNA) where: Base-Base interactions energy: -755.522 where: short stacking energy: -328.713 Base-Backbone interact. energy: -1.046 local terms energy: -340.853426 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -95.284 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1122.652024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.652024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.452024 (E_RNA) where: Base-Base interactions energy: -636.257 where: short stacking energy: -264.853 Base-Backbone interact. energy: -2.643 local terms energy: -332.552216 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -69.052 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -75.883 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: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1123.436096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.436096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.636096 (E_RNA) where: Base-Base interactions energy: -657.970 where: short stacking energy: -270.402 Base-Backbone interact. energy: 2.303 local terms energy: -321.969009 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -83.574 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1079.036301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.036301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.636301 (E_RNA) where: Base-Base interactions energy: -625.989 where: short stacking energy: -264.127 Base-Backbone interact. energy: -0.432 local terms energy: -303.214803 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -73.191 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1048.475999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.475999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.675999 (E_RNA) where: Base-Base interactions energy: -606.744 where: short stacking energy: -272.705 Base-Backbone interact. energy: -1.198 local terms energy: -294.734901 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -74.024 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: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -894.430347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.430347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.430347 (E_RNA) where: Base-Base interactions energy: -486.628 where: short stacking energy: -202.569 Base-Backbone interact. energy: 0.909 local terms energy: -264.711408 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -47.938 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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -912.620269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.620269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.820269 (E_RNA) where: Base-Base interactions energy: -494.190 where: short stacking energy: -204.792 Base-Backbone interact. energy: 0.225 local terms energy: -272.855038 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -51.173 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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -867.699766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.099766 (E_RNA) where: Base-Base interactions energy: -476.867 where: short stacking energy: -199.178 Base-Backbone interact. energy: -0.650 local terms energy: -242.583536 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -49.840 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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1382.779470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.779470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.579470 (E_RNA) where: Base-Base interactions energy: -842.604 where: short stacking energy: -367.764 Base-Backbone interact. energy: -0.713 local terms energy: -388.261978 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -74.570 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -54.054 tors. eta vs tors. theta energy: -115.941 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1282.314884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.314884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.114884 (E_RNA) where: Base-Base interactions energy: -783.832 where: short stacking energy: -336.784 Base-Backbone interact. energy: 0.571 local terms energy: -347.853936 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -91.933 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1245.543768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.543768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.143768 (E_RNA) where: Base-Base interactions energy: -746.932 where: short stacking energy: -300.671 Base-Backbone interact. energy: -1.030 local terms energy: -348.181640 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -65.445 flat angles C4'-P-C4' energy: -75.953 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -97.244 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1171.459609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.459609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.859609 (E_RNA) where: Base-Base interactions energy: -679.863 where: short stacking energy: -294.609 Base-Backbone interact. energy: 1.318 local terms energy: -345.315179 where: bonds (distance) C4'-P energy: -75.515 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -95.114 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: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1143.460388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.460388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.660388 (E_RNA) where: Base-Base interactions energy: -662.532 where: short stacking energy: -307.398 Base-Backbone interact. energy: 0.705 local terms energy: -335.833329 where: bonds (distance) C4'-P energy: -68.746 bonds (distance) P-C4' energy: -67.106 flat angles C4'-P-C4' energy: -71.059 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -82.547 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1096.037831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.037831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.037831 (E_RNA) where: Base-Base interactions energy: -617.614 where: short stacking energy: -264.091 Base-Backbone interact. energy: -0.987 local terms energy: -333.437208 where: bonds (distance) C4'-P energy: -65.573 bonds (distance) P-C4' energy: -66.767 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -75.491 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1040.828971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.828971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.628971 (E_RNA) where: Base-Base interactions energy: -600.351 where: short stacking energy: -241.753 Base-Backbone interact. energy: 0.204 local terms energy: -289.481589 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -65.173 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -933.041501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.041501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.041501 (E_RNA) where: Base-Base interactions energy: -510.402 where: short stacking energy: -216.941 Base-Backbone interact. energy: 2.685 local terms energy: -281.324687 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -47.089 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: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -888.952102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.952102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.552102 (E_RNA) where: Base-Base interactions energy: -491.553 where: short stacking energy: -222.779 Base-Backbone interact. energy: 3.707 local terms energy: -251.705408 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -48.915 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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -879.611431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.611431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.611431 (E_RNA) where: Base-Base interactions energy: -501.454 where: short stacking energy: -220.523 Base-Backbone interact. energy: -1.274 local terms energy: -232.882879 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -55.888 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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1359.976617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.976617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.576617 (E_RNA) where: Base-Base interactions energy: -829.311 where: short stacking energy: -351.023 Base-Backbone interact. energy: -1.085 local terms energy: -380.180272 where: bonds (distance) C4'-P energy: -64.223 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -78.207 flat angles P-C4'-P energy: -49.107 tors. eta vs tors. theta energy: -115.240 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1312.798609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.798609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.598609 (E_RNA) where: Base-Base interactions energy: -805.753 where: short stacking energy: -341.951 Base-Backbone interact. energy: 0.414 local terms energy: -356.259226 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -80.692 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -106.904 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1279.488515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.488515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.488515 (E_RNA) where: Base-Base interactions energy: -776.717 where: short stacking energy: -338.958 Base-Backbone interact. energy: 0.924 local terms energy: -359.695645 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -54.752 tors. eta vs tors. theta energy: -99.789 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: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1209.179174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.179174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.779174 (E_RNA) where: Base-Base interactions energy: -711.347 where: short stacking energy: -290.439 Base-Backbone interact. energy: -0.544 local terms energy: -347.888071 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -69.164 flat angles C4'-P-C4' energy: -74.271 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -89.084 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1113.756605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.756605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.156605 (E_RNA) where: Base-Base interactions energy: -640.596 where: short stacking energy: -276.673 Base-Backbone interact. energy: -1.484 local terms energy: -324.075943 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -73.265 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -84.841 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: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1074.391628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.391628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.191628 (E_RNA) where: Base-Base interactions energy: -614.991 where: short stacking energy: -268.508 Base-Backbone interact. energy: -0.404 local terms energy: -307.796530 where: bonds (distance) C4'-P energy: -64.233 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -53.466 tors. eta vs tors. theta energy: -68.251 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1078.200291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.200291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.000291 (E_RNA) where: Base-Base interactions energy: -633.997 where: short stacking energy: -270.860 Base-Backbone interact. energy: -1.599 local terms energy: -291.404174 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -79.386 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: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -909.122048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.122048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.522048 (E_RNA) where: Base-Base interactions energy: -502.729 where: short stacking energy: -215.584 Base-Backbone interact. energy: -0.793 local terms energy: -258.000361 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -53.692 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: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -892.857868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.857868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.457868 (E_RNA) where: Base-Base interactions energy: -502.159 where: short stacking energy: -216.380 Base-Backbone interact. energy: -1.919 local terms energy: -239.379610 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -40.778 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -887.222795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.222795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.222795 (E_RNA) where: Base-Base interactions energy: -486.185 where: short stacking energy: -209.350 Base-Backbone interact. energy: -0.755 local terms energy: -256.282531 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -56.723 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1385.258213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.258213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.858213 (E_RNA) where: Base-Base interactions energy: -845.251 where: short stacking energy: -366.207 Base-Backbone interact. energy: -1.632 local terms energy: -388.975269 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -72.189 flat angles P-C4'-P energy: -59.584 tors. eta vs tors. theta energy: -116.474 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: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1313.541605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.541605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.341605 (E_RNA) where: Base-Base interactions energy: -803.648 where: short stacking energy: -331.649 Base-Backbone interact. energy: -1.337 local terms energy: -357.356131 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -74.083 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -101.177 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: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1198.585946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.585946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.385946 (E_RNA) where: Base-Base interactions energy: -743.583 where: short stacking energy: -322.246 Base-Backbone interact. energy: -1.547 local terms energy: -302.256679 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -85.350 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1250.106699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.106699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.906699 (E_RNA) where: Base-Base interactions energy: -755.721 where: short stacking energy: -324.239 Base-Backbone interact. energy: -1.317 local terms energy: -341.868757 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -71.821 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -97.386 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1107.691366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.691366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.491366 (E_RNA) where: Base-Base interactions energy: -650.051 where: short stacking energy: -296.303 Base-Backbone interact. energy: -0.150 local terms energy: -306.289511 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -67.545 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -80.712 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: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1085.458053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.458053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.658053 (E_RNA) where: Base-Base interactions energy: -631.486 where: short stacking energy: -279.392 Base-Backbone interact. energy: 0.205 local terms energy: -308.376722 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -64.982 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -72.635 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: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1024.107534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.107534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.707534 (E_RNA) where: Base-Base interactions energy: -587.988 where: short stacking energy: -247.335 Base-Backbone interact. energy: -2.040 local terms energy: -284.678832 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -63.448 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -895.021882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.021882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.821882 (E_RNA) where: Base-Base interactions energy: -485.678 where: short stacking energy: -217.966 Base-Backbone interact. energy: 0.412 local terms energy: -258.555801 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -37.693 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: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -899.434152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.434152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.834152 (E_RNA) where: Base-Base interactions energy: -475.569 where: short stacking energy: -197.621 Base-Backbone interact. energy: -1.261 local terms energy: -275.004699 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -64.213 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -40.805 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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -854.902894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.902894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.902894 (E_RNA) where: Base-Base interactions energy: -460.571 where: short stacking energy: -185.552 Base-Backbone interact. energy: 0.909 local terms energy: -251.240462 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -46.216 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1378.777349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.777349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.177349 (E_RNA) where: Base-Base interactions energy: -854.498 where: short stacking energy: -358.931 Base-Backbone interact. energy: 1.308 local terms energy: -377.986513 where: bonds (distance) C4'-P energy: -65.785 bonds (distance) P-C4' energy: -75.380 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -107.709 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: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1338.130913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.130913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.930913 (E_RNA) where: Base-Base interactions energy: -831.286 where: short stacking energy: -341.602 Base-Backbone interact. energy: -1.375 local terms energy: -354.269893 where: bonds (distance) C4'-P energy: -71.374 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -79.373 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -97.265 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1223.208742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.208742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.808742 (E_RNA) where: Base-Base interactions energy: -739.880 where: short stacking energy: -291.628 Base-Backbone interact. energy: 0.018 local terms energy: -333.946408 where: bonds (distance) C4'-P energy: -59.101 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -59.159 tors. eta vs tors. theta energy: -77.273 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1245.528161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.528161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.928161 (E_RNA) where: Base-Base interactions energy: -764.871 where: short stacking energy: -339.293 Base-Backbone interact. energy: -0.510 local terms energy: -332.547808 where: bonds (distance) C4'-P energy: -62.762 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -92.610 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1110.876779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.876779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.476779 (E_RNA) where: Base-Base interactions energy: -646.664 where: short stacking energy: -295.032 Base-Backbone interact. energy: -0.363 local terms energy: -314.449119 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -80.644 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: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1117.712538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.712538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.112538 (E_RNA) where: Base-Base interactions energy: -686.166 where: short stacking energy: -283.280 Base-Backbone interact. energy: -2.036 local terms energy: -281.910989 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -75.267 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: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1048.088477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.088477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.488477 (E_RNA) where: Base-Base interactions energy: -604.635 where: short stacking energy: -249.646 Base-Backbone interact. energy: -2.063 local terms energy: -293.790621 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -49.926 tors. eta vs tors. theta energy: -66.920 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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -910.426470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.426470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.226470 (E_RNA) where: Base-Base interactions energy: -484.694 where: short stacking energy: -210.375 Base-Backbone interact. energy: -1.222 local terms energy: -282.309900 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -73.548 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -54.426 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -874.534903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.534903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.334903 (E_RNA) where: Base-Base interactions energy: -481.145 where: short stacking energy: -211.095 Base-Backbone interact. energy: -0.151 local terms energy: -242.038064 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -49.402 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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -879.109268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.109268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.509268 (E_RNA) where: Base-Base interactions energy: -487.609 where: short stacking energy: -214.393 Base-Backbone interact. energy: -1.221 local terms energy: -242.678522 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -44.335 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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1389.622768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.622768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.222768 (E_RNA) where: Base-Base interactions energy: -849.637 where: short stacking energy: -359.296 Base-Backbone interact. energy: -0.487 local terms energy: -390.099115 where: bonds (distance) C4'-P energy: -68.393 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -82.652 flat angles P-C4'-P energy: -60.352 tors. eta vs tors. theta energy: -109.893 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: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1334.804462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.804462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.604462 (E_RNA) where: Base-Base interactions energy: -814.915 where: short stacking energy: -350.662 Base-Backbone interact. energy: 2.452 local terms energy: -371.142120 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -72.378 flat angles C4'-P-C4' energy: -72.841 flat angles P-C4'-P energy: -56.118 tors. eta vs tors. theta energy: -102.485 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1294.662776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.662776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.462776 (E_RNA) where: Base-Base interactions energy: -791.580 where: short stacking energy: -328.653 Base-Backbone interact. energy: 1.429 local terms energy: -353.312574 where: bonds (distance) C4'-P energy: -68.247 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -75.536 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: -98.447 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1216.563698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.563698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.363698 (E_RNA) where: Base-Base interactions energy: -717.710 where: short stacking energy: -292.791 Base-Backbone interact. energy: -0.869 local terms energy: -346.783809 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -53.974 tors. eta vs tors. theta energy: -86.543 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: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1140.374513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.374513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.174513 (E_RNA) where: Base-Base interactions energy: -678.122 where: short stacking energy: -280.966 Base-Backbone interact. energy: 0.800 local terms energy: -311.852669 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -72.807 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -79.007 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1109.714122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.714122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.514122 (E_RNA) where: Base-Base interactions energy: -655.441 where: short stacking energy: -279.305 Base-Backbone interact. energy: -0.873 local terms energy: -302.200763 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -66.372 flat angles C4'-P-C4' energy: -68.354 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -75.008 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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1065.061670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.061670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.861670 (E_RNA) where: Base-Base interactions energy: -618.218 where: short stacking energy: -276.419 Base-Backbone interact. energy: 4.951 local terms energy: -300.594032 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -61.714 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -76.729 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -888.405938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.405938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.205938 (E_RNA) where: Base-Base interactions energy: -494.564 where: short stacking energy: -204.285 Base-Backbone interact. energy: 0.405 local terms energy: -243.047238 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -39.040 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -891.918606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.918606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.318606 (E_RNA) where: Base-Base interactions energy: -486.411 where: short stacking energy: -214.160 Base-Backbone interact. energy: -0.241 local terms energy: -257.666892 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -49.841 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -865.056002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.056002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.256002 (E_RNA) where: Base-Base interactions energy: -466.568 where: short stacking energy: -200.527 Base-Backbone interact. energy: 1.053 local terms energy: -253.740541 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -49.798 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1395.332390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.332390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.132390 (E_RNA) where: Base-Base interactions energy: -853.388 where: short stacking energy: -363.626 Base-Backbone interact. energy: -2.219 local terms energy: -388.525305 where: bonds (distance) C4'-P energy: -76.043 bonds (distance) P-C4' energy: -75.417 flat angles C4'-P-C4' energy: -79.933 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -106.430 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: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1299.100871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.100871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.700871 (E_RNA) where: Base-Base interactions energy: -788.892 where: short stacking energy: -334.380 Base-Backbone interact. energy: -0.168 local terms energy: -360.640696 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -75.606 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -102.463 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: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1304.210553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.210553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.410553 (E_RNA) where: Base-Base interactions energy: -800.576 where: short stacking energy: -347.291 Base-Backbone interact. energy: -1.352 local terms energy: -356.483014 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -67.940 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -96.664 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1214.467168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.467168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.467168 (E_RNA) where: Base-Base interactions energy: -710.261 where: short stacking energy: -298.410 Base-Backbone interact. energy: -0.459 local terms energy: -359.746842 where: bonds (distance) C4'-P energy: -68.738 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -93.846 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: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1167.986840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.986840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.986840 (E_RNA) where: Base-Base interactions energy: -707.784 where: short stacking energy: -301.704 Base-Backbone interact. energy: 0.289 local terms energy: -316.491839 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -85.935 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1088.191931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.191931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.591931 (E_RNA) where: Base-Base interactions energy: -649.810 where: short stacking energy: -276.799 Base-Backbone interact. energy: -0.572 local terms energy: -290.209426 where: bonds (distance) C4'-P energy: -61.425 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -81.824 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: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1052.615229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.615229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.215229 (E_RNA) where: Base-Base interactions energy: -594.563 where: short stacking energy: -247.933 Base-Backbone interact. energy: 0.522 local terms energy: -309.174074 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -68.069 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: 235 Temperature: 1.250000 Total energy: -933.057121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.057121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.457121 (E_RNA) where: Base-Base interactions energy: -521.962 where: short stacking energy: -238.174 Base-Backbone interact. energy: -1.299 local terms energy: -262.196991 where: bonds (distance) C4'-P energy: -62.066 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -58.164 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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -913.383156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.383156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.983156 (E_RNA) where: Base-Base interactions energy: -507.538 where: short stacking energy: -216.878 Base-Backbone interact. energy: 6.996 local terms energy: -263.440907 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -54.811 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -873.087032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.087032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.287032 (E_RNA) where: Base-Base interactions energy: -490.984 where: short stacking energy: -209.802 Base-Backbone interact. energy: -0.372 local terms energy: -235.930949 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -49.137 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: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1397.388335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.388335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.188335 (E_RNA) where: Base-Base interactions energy: -859.890 where: short stacking energy: -355.992 Base-Backbone interact. energy: -1.373 local terms energy: -384.925524 where: bonds (distance) C4'-P energy: -71.612 bonds (distance) P-C4' energy: -68.633 flat angles C4'-P-C4' energy: -76.289 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -114.356 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1301.254712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.254712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.054712 (E_RNA) where: Base-Base interactions energy: -788.327 where: short stacking energy: -325.035 Base-Backbone interact. energy: -1.231 local terms energy: -360.496637 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -102.765 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1267.411834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.411834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.611834 (E_RNA) where: Base-Base interactions energy: -780.214 where: short stacking energy: -319.508 Base-Backbone interact. energy: 1.059 local terms energy: -342.456793 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -49.810 tors. eta vs tors. theta energy: -94.494 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1232.884344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.884344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.484344 (E_RNA) where: Base-Base interactions energy: -733.817 where: short stacking energy: -302.655 Base-Backbone interact. energy: -0.331 local terms energy: -349.336248 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -66.647 flat angles C4'-P-C4' energy: -69.033 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -97.399 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1235.739960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.739960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.139960 (E_RNA) where: Base-Base interactions energy: -748.502 where: short stacking energy: -315.064 Base-Backbone interact. energy: -2.367 local terms energy: -337.270720 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -95.421 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: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1098.154751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.154751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.754751 (E_RNA) where: Base-Base interactions energy: -640.601 where: short stacking energy: -262.302 Base-Backbone interact. energy: -0.745 local terms energy: -307.409265 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -73.957 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -75.395 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1014.878017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.878017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.478017 (E_RNA) where: Base-Base interactions energy: -573.354 where: short stacking energy: -230.140 Base-Backbone interact. energy: 3.683 local terms energy: -295.807692 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -67.722 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -53.465 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: 236 Temperature: 1.250000 Total energy: -933.406856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.406856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.806856 (E_RNA) where: Base-Base interactions energy: -510.390 where: short stacking energy: -231.507 Base-Backbone interact. energy: -0.671 local terms energy: -274.745586 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -71.157 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -51.234 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -908.300646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.300646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.300646 (E_RNA) where: Base-Base interactions energy: -510.431 where: short stacking energy: -215.162 Base-Backbone interact. energy: -0.184 local terms energy: -253.685098 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -58.420 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -864.739342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.739342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.139342 (E_RNA) where: Base-Base interactions energy: -460.557 where: short stacking energy: -193.881 Base-Backbone interact. energy: -2.166 local terms energy: -254.416637 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -39.653 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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1383.721039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.721039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.521039 (E_RNA) where: Base-Base interactions energy: -853.693 where: short stacking energy: -376.978 Base-Backbone interact. energy: -1.638 local terms energy: -377.189934 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -76.981 flat angles P-C4'-P energy: -56.699 tors. eta vs tors. theta energy: -118.507 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: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1289.299233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.299233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.099233 (E_RNA) where: Base-Base interactions energy: -771.881 where: short stacking energy: -331.672 Base-Backbone interact. energy: -1.057 local terms energy: -365.160779 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -72.029 flat angles C4'-P-C4' energy: -76.826 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -102.039 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1255.764703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.764703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.164703 (E_RNA) where: Base-Base interactions energy: -755.809 where: short stacking energy: -322.707 Base-Backbone interact. energy: -2.009 local terms energy: -350.346857 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -78.827 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -90.821 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: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1232.384041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.384041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.184041 (E_RNA) where: Base-Base interactions energy: -726.237 where: short stacking energy: -311.933 Base-Backbone interact. energy: 0.731 local terms energy: -355.678323 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -75.237 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -95.198 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: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1209.381338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.381338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.981338 (E_RNA) where: Base-Base interactions energy: -726.064 where: short stacking energy: -316.383 Base-Backbone interact. energy: -2.420 local terms energy: -331.496844 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -99.633 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1112.164564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.164564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.764564 (E_RNA) where: Base-Base interactions energy: -644.299 where: short stacking energy: -276.627 Base-Backbone interact. energy: -1.590 local terms energy: -316.875592 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -52.257 tors. eta vs tors. theta energy: -77.968 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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1031.556691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.556691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.956691 (E_RNA) where: Base-Base interactions energy: -587.779 where: short stacking energy: -252.682 Base-Backbone interact. energy: -0.890 local terms energy: -295.286947 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -69.451 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -62.635 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: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -907.386266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.386266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.986266 (E_RNA) where: Base-Base interactions energy: -502.496 where: short stacking energy: -234.212 Base-Backbone interact. energy: 1.470 local terms energy: -256.960926 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -48.467 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -901.354239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.354239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.354239 (E_RNA) where: Base-Base interactions energy: -495.222 where: short stacking energy: -221.306 Base-Backbone interact. energy: 0.922 local terms energy: -263.053499 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -66.688 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -56.002 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -852.595931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.595931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.195931 (E_RNA) where: Base-Base interactions energy: -460.111 where: short stacking energy: -189.918 Base-Backbone interact. energy: -0.268 local terms energy: -242.817478 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -47.390 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: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1364.388529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.388529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.988529 (E_RNA) where: Base-Base interactions energy: -835.251 where: short stacking energy: -358.307 Base-Backbone interact. energy: -0.557 local terms energy: -379.180126 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -73.418 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -117.118 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1308.180352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.180352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.980352 (E_RNA) where: Base-Base interactions energy: -794.415 where: short stacking energy: -327.005 Base-Backbone interact. energy: -1.263 local terms energy: -361.303076 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -81.181 flat angles P-C4'-P energy: -54.164 tors. eta vs tors. theta energy: -94.913 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1267.462231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.462231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.062231 (E_RNA) where: Base-Base interactions energy: -749.163 where: short stacking energy: -319.365 Base-Backbone interact. energy: -0.974 local terms energy: -367.924982 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -76.136 flat angles P-C4'-P energy: -56.344 tors. eta vs tors. theta energy: -99.394 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1224.414521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.414521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.014521 (E_RNA) where: Base-Base interactions energy: -732.695 where: short stacking energy: -323.398 Base-Backbone interact. energy: -2.186 local terms energy: -340.134302 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -69.298 flat angles C4'-P-C4' energy: -73.925 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -94.713 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1189.729159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.729159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.529159 (E_RNA) where: Base-Base interactions energy: -708.597 where: short stacking energy: -307.041 Base-Backbone interact. energy: -0.768 local terms energy: -329.163636 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -49.912 tors. eta vs tors. theta energy: -79.989 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1099.402627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.402627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.802627 (E_RNA) where: Base-Base interactions energy: -624.388 where: short stacking energy: -274.126 Base-Backbone interact. energy: -0.967 local terms energy: -326.447426 where: bonds (distance) C4'-P energy: -63.566 bonds (distance) P-C4' energy: -63.718 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -86.992 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: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1073.552099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.552099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.352099 (E_RNA) where: Base-Base interactions energy: -632.138 where: short stacking energy: -256.907 Base-Backbone interact. energy: -1.250 local terms energy: -288.964423 where: bonds (distance) C4'-P energy: -66.225 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -68.199 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -901.923378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.923378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.323378 (E_RNA) where: Base-Base interactions energy: -511.403 where: short stacking energy: -219.559 Base-Backbone interact. energy: 2.087 local terms energy: -245.007365 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -54.465 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -883.007597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.007597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.607597 (E_RNA) where: Base-Base interactions energy: -483.359 where: short stacking energy: -223.946 Base-Backbone interact. energy: 2.660 local terms energy: -252.908724 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -68.192 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -51.307 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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -883.290987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.290987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.890987 (E_RNA) where: Base-Base interactions energy: -494.635 where: short stacking energy: -202.233 Base-Backbone interact. energy: -1.883 local terms energy: -237.373173 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -47.705 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1360.321784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.321784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.121784 (E_RNA) where: Base-Base interactions energy: -830.547 where: short stacking energy: -371.263 Base-Backbone interact. energy: -0.156 local terms energy: -378.418402 where: bonds (distance) C4'-P energy: -63.685 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -82.632 flat angles P-C4'-P energy: -58.525 tors. eta vs tors. theta energy: -111.868 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: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1318.826347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.826347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.626347 (E_RNA) where: Base-Base interactions energy: -788.762 where: short stacking energy: -330.019 Base-Backbone interact. energy: 0.659 local terms energy: -379.522589 where: bonds (distance) C4'-P energy: -71.670 bonds (distance) P-C4' energy: -73.326 flat angles C4'-P-C4' energy: -75.666 flat angles P-C4'-P energy: -58.397 tors. eta vs tors. theta energy: -100.463 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1284.853966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.853966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.453966 (E_RNA) where: Base-Base interactions energy: -782.808 where: short stacking energy: -341.749 Base-Backbone interact. energy: -2.301 local terms energy: -350.344759 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -78.269 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -103.602 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1204.955516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.955516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.555516 (E_RNA) where: Base-Base interactions energy: -705.012 where: short stacking energy: -329.729 Base-Backbone interact. energy: -1.562 local terms energy: -348.980876 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -65.065 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -54.993 tors. eta vs tors. theta energy: -97.100 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: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1155.054150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.054150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.254150 (E_RNA) where: Base-Base interactions energy: -679.880 where: short stacking energy: -291.200 Base-Backbone interact. energy: 0.570 local terms energy: -329.943928 where: bonds (distance) C4'-P energy: -58.726 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -55.661 tors. eta vs tors. theta energy: -85.399 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1108.615863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.615863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.015863 (E_RNA) where: Base-Base interactions energy: -666.056 where: short stacking energy: -283.523 Base-Backbone interact. energy: -0.132 local terms energy: -294.828049 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -82.680 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1050.103840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.103840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.703840 (E_RNA) where: Base-Base interactions energy: -594.086 where: short stacking energy: -247.658 Base-Backbone interact. energy: -2.224 local terms energy: -304.393722 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -72.285 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -52.330 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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -933.845655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.845655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.245655 (E_RNA) where: Base-Base interactions energy: -511.271 where: short stacking energy: -220.360 Base-Backbone interact. energy: -1.239 local terms energy: -273.735366 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -45.098 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -867.048330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.048330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.448330 (E_RNA) where: Base-Base interactions energy: -464.840 where: short stacking energy: -209.497 Base-Backbone interact. energy: -1.354 local terms energy: -253.254344 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -70.977 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -40.509 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: 239 Temperature: 1.350000 Total energy: -873.880017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.880017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.080017 (E_RNA) where: Base-Base interactions energy: -464.275 where: short stacking energy: -202.409 Base-Backbone interact. energy: 0.551 local terms energy: -264.355922 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -57.847 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1352.621011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.621011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.421011 (E_RNA) where: Base-Base interactions energy: -821.471 where: short stacking energy: -346.448 Base-Backbone interact. energy: -0.444 local terms energy: -379.506089 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -63.167 flat angles C4'-P-C4' energy: -80.194 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -114.051 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: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1323.816182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.816182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.016182 (E_RNA) where: Base-Base interactions energy: -803.426 where: short stacking energy: -363.345 Base-Backbone interact. energy: -1.083 local terms energy: -373.506985 where: bonds (distance) C4'-P energy: -73.263 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -79.707 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -106.943 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1267.326474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.326474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.926474 (E_RNA) where: Base-Base interactions energy: -789.235 where: short stacking energy: -329.183 Base-Backbone interact. energy: -0.259 local terms energy: -328.432473 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -73.847 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -101.035 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1203.048402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.048402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.648402 (E_RNA) where: Base-Base interactions energy: -721.471 where: short stacking energy: -290.633 Base-Backbone interact. energy: -0.612 local terms energy: -331.565022 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -72.868 flat angles C4'-P-C4' energy: -66.517 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -84.378 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: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1191.343813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.343813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.743813 (E_RNA) where: Base-Base interactions energy: -719.658 where: short stacking energy: -312.069 Base-Backbone interact. energy: -0.326 local terms energy: -323.759503 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -70.349 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -88.454 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1090.968351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.968351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.968351 (E_RNA) where: Base-Base interactions energy: -636.759 where: short stacking energy: -260.593 Base-Backbone interact. energy: 0.049 local terms energy: -310.258166 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -66.669 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: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1020.930730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.930730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.330730 (E_RNA) where: Base-Base interactions energy: -574.181 where: short stacking energy: -235.818 Base-Backbone interact. energy: -0.678 local terms energy: -298.471110 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -75.433 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -53.328 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -903.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.318272 (E_RNA) where: Base-Base interactions energy: -501.789 where: short stacking energy: -212.039 Base-Backbone interact. energy: -0.366 local terms energy: -252.162593 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -43.417 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -871.564872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.564872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.964872 (E_RNA) where: Base-Base interactions energy: -479.879 where: short stacking energy: -204.161 Base-Backbone interact. energy: -0.764 local terms energy: -243.321997 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -43.994 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: 240 Temperature: 1.350000 Total energy: -841.983268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.983268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.983268 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.300 local terms energy: -262.066549 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.130 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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1378.892670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.892670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.692670 (E_RNA) where: Base-Base interactions energy: -830.777 where: short stacking energy: -368.314 Base-Backbone interact. energy: 0.823 local terms energy: -397.739399 where: bonds (distance) C4'-P energy: -72.837 bonds (distance) P-C4' energy: -73.398 flat angles C4'-P-C4' energy: -77.639 flat angles P-C4'-P energy: -60.219 tors. eta vs tors. theta energy: -113.647 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1320.108488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.108488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.708488 (E_RNA) where: Base-Base interactions energy: -815.345 where: short stacking energy: -353.918 Base-Backbone interact. energy: -0.806 local terms energy: -354.557932 where: bonds (distance) C4'-P energy: -67.395 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -78.229 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -103.007 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: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1291.738023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.738023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.338023 (E_RNA) where: Base-Base interactions energy: -791.318 where: short stacking energy: -329.391 Base-Backbone interact. energy: -0.777 local terms energy: -350.243457 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -56.481 tors. eta vs tors. theta energy: -94.838 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1220.778864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.778864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.378864 (E_RNA) where: Base-Base interactions energy: -718.382 where: short stacking energy: -323.272 Base-Backbone interact. energy: 2.241 local terms energy: -355.237789 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -96.327 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1168.591065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.591065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.991065 (E_RNA) where: Base-Base interactions energy: -684.739 where: short stacking energy: -285.420 Base-Backbone interact. energy: -0.881 local terms energy: -335.371167 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -83.278 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1117.787049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.787049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.987049 (E_RNA) where: Base-Base interactions energy: -648.615 where: short stacking energy: -278.904 Base-Backbone interact. energy: 3.974 local terms energy: -327.345674 where: bonds (distance) C4'-P energy: -65.254 bonds (distance) P-C4' energy: -64.402 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -81.526 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1109.854883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.854883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.654883 (E_RNA) where: Base-Base interactions energy: -642.004 where: short stacking energy: -274.792 Base-Backbone interact. energy: 1.842 local terms energy: -318.493724 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -77.831 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -77.842 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -910.250087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.250087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.850087 (E_RNA) where: Base-Base interactions energy: -500.517 where: short stacking energy: -223.649 Base-Backbone interact. energy: -0.931 local terms energy: -259.402058 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -59.029 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -872.610939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.610939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.810939 (E_RNA) where: Base-Base interactions energy: -489.221 where: short stacking energy: -211.309 Base-Backbone interact. energy: 7.184 local terms energy: -244.774325 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -38.942 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -865.641981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.641981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.441981 (E_RNA) where: Base-Base interactions energy: -464.674 where: short stacking energy: -201.928 Base-Backbone interact. energy: -0.898 local terms energy: -257.870436 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -53.770 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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1375.754892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.754892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.354892 (E_RNA) where: Base-Base interactions energy: -841.599 where: short stacking energy: -369.755 Base-Backbone interact. energy: -0.517 local terms energy: -384.238569 where: bonds (distance) C4'-P energy: -71.095 bonds (distance) P-C4' energy: -75.711 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -112.206 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: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1300.542514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.542514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.342514 (E_RNA) where: Base-Base interactions energy: -785.758 where: short stacking energy: -330.507 Base-Backbone interact. energy: -0.844 local terms energy: -362.740666 where: bonds (distance) C4'-P energy: -70.832 bonds (distance) P-C4' energy: -64.903 flat angles C4'-P-C4' energy: -75.612 flat angles P-C4'-P energy: -56.067 tors. eta vs tors. theta energy: -95.328 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: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1289.601710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.601710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.401710 (E_RNA) where: Base-Base interactions energy: -794.010 where: short stacking energy: -337.106 Base-Backbone interact. energy: -1.666 local terms energy: -342.725971 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -74.720 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -96.998 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1199.802765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.802765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.602765 (E_RNA) where: Base-Base interactions energy: -707.411 where: short stacking energy: -295.834 Base-Backbone interact. energy: -0.888 local terms energy: -340.304147 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -71.557 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -91.197 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1124.682455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.682455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.282455 (E_RNA) where: Base-Base interactions energy: -627.374 where: short stacking energy: -271.897 Base-Backbone interact. energy: -1.279 local terms energy: -346.629936 where: bonds (distance) C4'-P energy: -72.613 bonds (distance) P-C4' energy: -73.145 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -59.017 tors. eta vs tors. theta energy: -79.492 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: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1171.826203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.826203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.426203 (E_RNA) where: Base-Base interactions energy: -697.605 where: short stacking energy: -279.800 Base-Backbone interact. energy: -1.217 local terms energy: -323.605061 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -73.897 flat angles P-C4'-P energy: -54.402 tors. eta vs tors. theta energy: -81.287 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1023.098431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.098431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.498431 (E_RNA) where: Base-Base interactions energy: -591.740 where: short stacking energy: -247.185 Base-Backbone interact. energy: 1.165 local terms energy: -284.923519 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -67.734 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -920.345273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.345273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.345273 (E_RNA) where: Base-Base interactions energy: -499.044 where: short stacking energy: -220.630 Base-Backbone interact. energy: 0.448 local terms energy: -277.749331 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -67.220 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -50.990 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -889.904968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.904968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.904968 (E_RNA) where: Base-Base interactions energy: -482.510 where: short stacking energy: -209.903 Base-Backbone interact. energy: -0.874 local terms energy: -262.520710 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -64.205 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -39.811 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -843.682909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.682909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.882909 (E_RNA) where: Base-Base interactions energy: -472.081 where: short stacking energy: -190.204 Base-Backbone interact. energy: -2.385 local terms energy: -223.417658 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -34.409 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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1391.390594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.390594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.990594 (E_RNA) where: Base-Base interactions energy: -834.276 where: short stacking energy: -368.033 Base-Backbone interact. energy: -0.168 local terms energy: -407.546847 where: bonds (distance) C4'-P energy: -71.287 bonds (distance) P-C4' energy: -78.493 flat angles C4'-P-C4' energy: -80.801 flat angles P-C4'-P energy: -64.599 tors. eta vs tors. theta energy: -112.367 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: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1291.125158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.125158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.725158 (E_RNA) where: Base-Base interactions energy: -785.619 where: short stacking energy: -344.390 Base-Backbone interact. energy: -0.452 local terms energy: -355.654563 where: bonds (distance) C4'-P energy: -65.089 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -75.307 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -110.018 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1276.983308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.983308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.783308 (E_RNA) where: Base-Base interactions energy: -781.084 where: short stacking energy: -320.753 Base-Backbone interact. energy: -1.013 local terms energy: -343.686273 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -71.529 flat angles C4'-P-C4' energy: -69.980 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -96.323 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: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1193.303833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.303833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.103833 (E_RNA) where: Base-Base interactions energy: -696.334 where: short stacking energy: -312.696 Base-Backbone interact. energy: -1.912 local terms energy: -343.857849 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -80.162 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -95.761 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1158.707609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.707609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.507609 (E_RNA) where: Base-Base interactions energy: -672.992 where: short stacking energy: -317.623 Base-Backbone interact. energy: -0.568 local terms energy: -333.948218 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -65.545 flat angles C4'-P-C4' energy: -75.074 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -88.066 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: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1150.198585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.198585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.798585 (E_RNA) where: Base-Base interactions energy: -693.696 where: short stacking energy: -299.705 Base-Backbone interact. energy: -1.606 local terms energy: -305.496542 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -66.285 flat angles C4'-P-C4' energy: -70.797 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -83.748 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1060.067262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.067262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.467262 (E_RNA) where: Base-Base interactions energy: -623.488 where: short stacking energy: -256.793 Base-Backbone interact. energy: 0.666 local terms energy: -289.644706 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -67.709 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -908.276455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.276455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.676455 (E_RNA) where: Base-Base interactions energy: -496.169 where: short stacking energy: -217.748 Base-Backbone interact. energy: -1.504 local terms energy: -263.003836 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -67.604 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -38.971 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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -904.457709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.457709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.457709 (E_RNA) where: Base-Base interactions energy: -480.687 where: short stacking energy: -213.938 Base-Backbone interact. energy: 0.128 local terms energy: -279.898606 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -67.913 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -52.076 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: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -851.821011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.821011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.621011 (E_RNA) where: Base-Base interactions energy: -458.693 where: short stacking energy: -195.384 Base-Backbone interact. energy: -0.461 local terms energy: -250.467671 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -38.744 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1303.500794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.500794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.100794 (E_RNA) where: Base-Base interactions energy: -775.982 where: short stacking energy: -335.696 Base-Backbone interact. energy: -1.397 local terms energy: -376.721871 where: bonds (distance) C4'-P energy: -74.790 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -52.870 tors. eta vs tors. theta energy: -102.040 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1356.083943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.083943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.883943 (E_RNA) where: Base-Base interactions energy: -832.362 where: short stacking energy: -352.660 Base-Backbone interact. energy: -0.695 local terms energy: -371.827045 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -78.061 flat angles P-C4'-P energy: -55.756 tors. eta vs tors. theta energy: -112.674 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: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1314.404120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.404120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.004120 (E_RNA) where: Base-Base interactions energy: -787.320 where: short stacking energy: -350.085 Base-Backbone interact. energy: -0.756 local terms energy: -376.928228 where: bonds (distance) C4'-P energy: -66.954 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -79.156 flat angles P-C4'-P energy: -52.937 tors. eta vs tors. theta energy: -111.994 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1211.377395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.377395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.377395 (E_RNA) where: Base-Base interactions energy: -735.883 where: short stacking energy: -311.709 Base-Backbone interact. energy: -0.827 local terms energy: -330.667017 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -96.052 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: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1132.587110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.587110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.987110 (E_RNA) where: Base-Base interactions energy: -664.448 where: short stacking energy: -275.166 Base-Backbone interact. energy: -1.013 local terms energy: -319.526248 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -69.794 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -85.901 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1106.796068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.796068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.196068 (E_RNA) where: Base-Base interactions energy: -631.480 where: short stacking energy: -285.188 Base-Backbone interact. energy: 0.513 local terms energy: -328.229877 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -68.878 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -82.872 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: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1054.195272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.195272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.995272 (E_RNA) where: Base-Base interactions energy: -620.869 where: short stacking energy: -247.599 Base-Backbone interact. energy: 0.464 local terms energy: -282.591011 where: bonds (distance) C4'-P energy: -63.073 bonds (distance) P-C4' energy: -63.939 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -65.480 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -920.900128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.900128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.700128 (E_RNA) where: Base-Base interactions energy: -502.214 where: short stacking energy: -216.809 Base-Backbone interact. energy: 2.172 local terms energy: -269.658235 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -51.789 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -920.559297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.559297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.759297 (E_RNA) where: Base-Base interactions energy: -485.026 where: short stacking energy: -205.892 Base-Backbone interact. energy: -1.140 local terms energy: -288.593732 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -69.221 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -57.160 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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -895.438059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.438059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.038059 (E_RNA) where: Base-Base interactions energy: -490.995 where: short stacking energy: -222.847 Base-Backbone interact. energy: -0.922 local terms energy: -254.120639 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -53.686 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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1336.974549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.974549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.574549 (E_RNA) where: Base-Base interactions energy: -820.148 where: short stacking energy: -354.895 Base-Backbone interact. energy: -0.257 local terms energy: -367.169344 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -64.979 flat angles C4'-P-C4' energy: -75.527 flat angles P-C4'-P energy: -58.021 tors. eta vs tors. theta energy: -103.731 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1340.576025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.576025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.376025 (E_RNA) where: Base-Base interactions energy: -810.203 where: short stacking energy: -351.174 Base-Backbone interact. energy: -0.696 local terms energy: -378.477059 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -68.232 flat angles C4'-P-C4' energy: -76.414 flat angles P-C4'-P energy: -59.685 tors. eta vs tors. theta energy: -115.061 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1295.151944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.151944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.751944 (E_RNA) where: Base-Base interactions energy: -798.168 where: short stacking energy: -344.503 Base-Backbone interact. energy: 0.843 local terms energy: -348.426789 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -65.200 flat angles C4'-P-C4' energy: -66.994 flat angles P-C4'-P energy: -57.930 tors. eta vs tors. theta energy: -101.456 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1227.537983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.537983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.337983 (E_RNA) where: Base-Base interactions energy: -738.060 where: short stacking energy: -309.275 Base-Backbone interact. energy: 0.400 local terms energy: -338.678353 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -89.524 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1162.023328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.023328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.823328 (E_RNA) where: Base-Base interactions energy: -694.324 where: short stacking energy: -302.211 Base-Backbone interact. energy: -0.982 local terms energy: -315.516602 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -92.494 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1074.082637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.082637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.482637 (E_RNA) where: Base-Base interactions energy: -621.965 where: short stacking energy: -256.525 Base-Backbone interact. energy: 7.892 local terms energy: -312.409799 where: bonds (distance) C4'-P energy: -66.894 bonds (distance) P-C4' energy: -60.433 flat angles C4'-P-C4' energy: -68.864 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -62.383 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: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1038.022921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.022921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.222921 (E_RNA) where: Base-Base interactions energy: -610.486 where: short stacking energy: -268.589 Base-Backbone interact. energy: 2.529 local terms energy: -284.266558 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -71.507 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: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -916.307233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.307233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.107233 (E_RNA) where: Base-Base interactions energy: -491.303 where: short stacking energy: -212.556 Base-Backbone interact. energy: -0.984 local terms energy: -272.820000 where: bonds (distance) C4'-P energy: -74.994 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -44.485 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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -873.832544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.832544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.432544 (E_RNA) where: Base-Base interactions energy: -468.877 where: short stacking energy: -186.262 Base-Backbone interact. energy: -1.645 local terms energy: -253.911144 where: bonds (distance) C4'-P energy: -67.075 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -33.888 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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -853.154529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.154529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.554529 (E_RNA) where: Base-Base interactions energy: -481.293 where: short stacking energy: -194.821 Base-Backbone interact. energy: 1.650 local terms energy: -225.911426 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -46.666 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1376.461537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.461537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.661537 (E_RNA) where: Base-Base interactions energy: -834.638 where: short stacking energy: -351.583 Base-Backbone interact. energy: -1.904 local terms energy: -394.119163 where: bonds (distance) C4'-P energy: -70.765 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -81.654 flat angles P-C4'-P energy: -59.562 tors. eta vs tors. theta energy: -111.235 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1305.379453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.379453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.179453 (E_RNA) where: Base-Base interactions energy: -785.082 where: short stacking energy: -338.023 Base-Backbone interact. energy: -1.549 local terms energy: -367.548722 where: bonds (distance) C4'-P energy: -62.374 bonds (distance) P-C4' energy: -71.707 flat angles C4'-P-C4' energy: -78.467 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -100.424 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1274.993001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.993001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.393001 (E_RNA) where: Base-Base interactions energy: -771.068 where: short stacking energy: -345.852 Base-Backbone interact. energy: -1.010 local terms energy: -355.315175 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -70.382 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -100.039 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: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1202.762167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.762167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.962167 (E_RNA) where: Base-Base interactions energy: -740.914 where: short stacking energy: -316.148 Base-Backbone interact. energy: -0.070 local terms energy: -315.977646 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -91.843 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: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1148.987973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.987973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.187973 (E_RNA) where: Base-Base interactions energy: -669.285 where: short stacking energy: -306.504 Base-Backbone interact. energy: -0.451 local terms energy: -333.451864 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -75.595 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -92.115 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1091.536628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.536628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.936628 (E_RNA) where: Base-Base interactions energy: -640.014 where: short stacking energy: -276.394 Base-Backbone interact. energy: 1.522 local terms energy: -305.444638 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -77.573 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1047.402544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.402544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.202544 (E_RNA) where: Base-Base interactions energy: -633.290 where: short stacking energy: -259.848 Base-Backbone interact. energy: 0.464 local terms energy: -263.375547 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -64.529 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: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -908.896460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.896460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.096460 (E_RNA) where: Base-Base interactions energy: -504.288 where: short stacking energy: -194.619 Base-Backbone interact. energy: -0.500 local terms energy: -258.308690 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -49.326 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -878.694272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.694272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.894272 (E_RNA) where: Base-Base interactions energy: -467.743 where: short stacking energy: -196.868 Base-Backbone interact. energy: -0.941 local terms energy: -264.210328 where: bonds (distance) C4'-P energy: -58.503 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -46.167 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -872.778771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.778771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.378771 (E_RNA) where: Base-Base interactions energy: -483.386 where: short stacking energy: -195.427 Base-Backbone interact. energy: -0.188 local terms energy: -239.805183 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -43.537 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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1375.788602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.788602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.188602 (E_RNA) where: Base-Base interactions energy: -839.004 where: short stacking energy: -364.646 Base-Backbone interact. energy: -0.558 local terms energy: -388.626385 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -81.428 flat angles P-C4'-P energy: -61.275 tors. eta vs tors. theta energy: -114.952 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1305.044007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.044007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.644007 (E_RNA) where: Base-Base interactions energy: -812.445 where: short stacking energy: -330.121 Base-Backbone interact. energy: 0.756 local terms energy: -343.954968 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -72.861 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -102.292 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1271.443616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.443616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.843616 (E_RNA) where: Base-Base interactions energy: -767.016 where: short stacking energy: -324.432 Base-Backbone interact. energy: -1.710 local terms energy: -355.117341 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -68.618 flat angles C4'-P-C4' energy: -75.311 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -100.381 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1229.115771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.115771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.915771 (E_RNA) where: Base-Base interactions energy: -736.472 where: short stacking energy: -292.445 Base-Backbone interact. energy: -0.986 local terms energy: -340.458157 where: bonds (distance) C4'-P energy: -70.649 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -80.100 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -85.551 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1156.803456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.803456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.003456 (E_RNA) where: Base-Base interactions energy: -684.787 where: short stacking energy: -294.803 Base-Backbone interact. energy: 0.495 local terms energy: -326.711349 where: bonds (distance) C4'-P energy: -61.589 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -88.532 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1080.577679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.577679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.177679 (E_RNA) where: Base-Base interactions energy: -623.749 where: short stacking energy: -262.256 Base-Backbone interact. energy: 2.031 local terms energy: -309.460267 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -75.962 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1028.968924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.968924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.568924 (E_RNA) where: Base-Base interactions energy: -590.577 where: short stacking energy: -257.769 Base-Backbone interact. energy: 1.577 local terms energy: -290.568770 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -68.396 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -63.519 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: 247 Temperature: 1.250000 Total energy: -917.789310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.789310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.589310 (E_RNA) where: Base-Base interactions energy: -501.073 where: short stacking energy: -209.176 Base-Backbone interact. energy: 1.117 local terms energy: -275.632690 where: bonds (distance) C4'-P energy: -69.533 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -47.695 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -916.939796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.939796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.539796 (E_RNA) where: Base-Base interactions energy: -511.616 where: short stacking energy: -203.129 Base-Backbone interact. energy: -0.766 local terms energy: -255.158251 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -52.114 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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -875.922382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.922382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.722382 (E_RNA) where: Base-Base interactions energy: -475.077 where: short stacking energy: -200.388 Base-Backbone interact. energy: -0.911 local terms energy: -248.734351 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -47.567 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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1380.002184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.002184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.802184 (E_RNA) where: Base-Base interactions energy: -859.676 where: short stacking energy: -370.567 Base-Backbone interact. energy: -0.497 local terms energy: -368.629297 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -116.481 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1315.719331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.719331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.319331 (E_RNA) where: Base-Base interactions energy: -819.718 where: short stacking energy: -338.567 Base-Backbone interact. energy: -0.900 local terms energy: -345.700935 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -102.334 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: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1251.255999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.255999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.455999 (E_RNA) where: Base-Base interactions energy: -753.928 where: short stacking energy: -334.737 Base-Backbone interact. energy: -0.244 local terms energy: -351.283184 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -80.791 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -96.626 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1244.854663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.854663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.654663 (E_RNA) where: Base-Base interactions energy: -751.206 where: short stacking energy: -323.762 Base-Backbone interact. energy: -2.283 local terms energy: -340.166119 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -74.093 flat angles P-C4'-P energy: -58.388 tors. eta vs tors. theta energy: -91.087 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1157.601254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.601254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.201254 (E_RNA) where: Base-Base interactions energy: -659.775 where: short stacking energy: -293.019 Base-Backbone interact. energy: -1.448 local terms energy: -346.978418 where: bonds (distance) C4'-P energy: -68.573 bonds (distance) P-C4' energy: -69.917 flat angles C4'-P-C4' energy: -73.679 flat angles P-C4'-P energy: -50.825 tors. eta vs tors. theta energy: -83.985 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1084.568204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.568204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.968204 (E_RNA) where: Base-Base interactions energy: -612.930 where: short stacking energy: -266.061 Base-Backbone interact. energy: -0.815 local terms energy: -323.223206 where: bonds (distance) C4'-P energy: -62.115 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -75.075 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -83.920 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1018.639170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.639170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.839170 (E_RNA) where: Base-Base interactions energy: -600.687 where: short stacking energy: -251.540 Base-Backbone interact. energy: -0.790 local terms energy: -271.361522 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -61.425 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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -928.514888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.514888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.714888 (E_RNA) where: Base-Base interactions energy: -500.787 where: short stacking energy: -213.590 Base-Backbone interact. energy: -0.916 local terms energy: -281.011567 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -55.932 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -898.419362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.419362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.419362 (E_RNA) where: Base-Base interactions energy: -479.997 where: short stacking energy: -208.795 Base-Backbone interact. energy: 2.286 local terms energy: -276.707658 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -54.099 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -875.822746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.822746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.422746 (E_RNA) where: Base-Base interactions energy: -464.909 where: short stacking energy: -194.301 Base-Backbone interact. energy: -0.632 local terms energy: -260.881441 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -40.084 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: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1382.198670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.198670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.998670 (E_RNA) where: Base-Base interactions energy: -869.820 where: short stacking energy: -371.227 Base-Backbone interact. energy: -0.345 local terms energy: -360.833530 where: bonds (distance) C4'-P energy: -61.917 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -70.799 flat angles P-C4'-P energy: -54.226 tors. eta vs tors. theta energy: -108.506 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: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1311.041613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.041613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.241613 (E_RNA) where: Base-Base interactions energy: -820.962 where: short stacking energy: -357.008 Base-Backbone interact. energy: -0.942 local terms energy: -343.337804 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -73.233 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -95.125 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: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1254.084892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.084892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.884892 (E_RNA) where: Base-Base interactions energy: -757.067 where: short stacking energy: -319.336 Base-Backbone interact. energy: -0.337 local terms energy: -345.480617 where: bonds (distance) C4'-P energy: -64.335 bonds (distance) P-C4' energy: -64.239 flat angles C4'-P-C4' energy: -71.664 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -92.048 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1232.356906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.356906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.156906 (E_RNA) where: Base-Base interactions energy: -759.248 where: short stacking energy: -322.108 Base-Backbone interact. energy: 0.950 local terms energy: -322.858451 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -91.153 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1178.233120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.233120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.833120 (E_RNA) where: Base-Base interactions energy: -705.898 where: short stacking energy: -306.608 Base-Backbone interact. energy: 1.776 local terms energy: -324.711439 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -61.979 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -94.841 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: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1086.286634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.286634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.686634 (E_RNA) where: Base-Base interactions energy: -636.987 where: short stacking energy: -261.903 Base-Backbone interact. energy: 2.921 local terms energy: -304.620873 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -73.525 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1020.052557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.052557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.652557 (E_RNA) where: Base-Base interactions energy: -599.188 where: short stacking energy: -242.595 Base-Backbone interact. energy: -1.569 local terms energy: -269.895615 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -55.136 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: 249 Temperature: 1.250000 Total energy: -905.071560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.071560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.671560 (E_RNA) where: Base-Base interactions energy: -479.567 where: short stacking energy: -204.922 Base-Backbone interact. energy: 1.693 local terms energy: -277.797113 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -52.321 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: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -933.560361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.560361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.360361 (E_RNA) where: Base-Base interactions energy: -512.649 where: short stacking energy: -242.742 Base-Backbone interact. energy: -0.086 local terms energy: -278.625554 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -58.179 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -874.528586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.528586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.928586 (E_RNA) where: Base-Base interactions energy: -473.517 where: short stacking energy: -197.574 Base-Backbone interact. energy: -0.146 local terms energy: -253.265632 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -45.609 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: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1376.585468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.585468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.185468 (E_RNA) where: Base-Base interactions energy: -870.524 where: short stacking energy: -368.453 Base-Backbone interact. energy: -2.036 local terms energy: -354.624677 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -74.531 flat angles P-C4'-P energy: -50.609 tors. eta vs tors. theta energy: -113.514 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1294.636537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.636537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.436537 (E_RNA) where: Base-Base interactions energy: -792.205 where: short stacking energy: -322.488 Base-Backbone interact. energy: -0.817 local terms energy: -350.414036 where: bonds (distance) C4'-P energy: -65.545 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -55.604 tors. eta vs tors. theta energy: -87.925 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1274.927480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.927480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.727480 (E_RNA) where: Base-Base interactions energy: -781.684 where: short stacking energy: -333.266 Base-Backbone interact. energy: -1.138 local terms energy: -340.905421 where: bonds (distance) C4'-P energy: -61.661 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -68.802 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -94.359 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: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1226.419351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.419351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.619351 (E_RNA) where: Base-Base interactions energy: -727.400 where: short stacking energy: -299.540 Base-Backbone interact. energy: -0.543 local terms energy: -352.675658 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -73.818 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -53.971 tors. eta vs tors. theta energy: -92.449 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1171.222451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.222451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.822451 (E_RNA) where: Base-Base interactions energy: -702.546 where: short stacking energy: -306.280 Base-Backbone interact. energy: -1.038 local terms energy: -318.237948 where: bonds (distance) C4'-P energy: -63.498 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -68.051 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -92.122 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1084.719775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.719775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.319775 (E_RNA) where: Base-Base interactions energy: -621.523 where: short stacking energy: -263.628 Base-Backbone interact. energy: -2.588 local terms energy: -311.208381 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -76.265 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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1056.450565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.450565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.050565 (E_RNA) where: Base-Base interactions energy: -618.728 where: short stacking energy: -260.163 Base-Backbone interact. energy: 2.105 local terms energy: -290.427535 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -71.252 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -65.008 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: 250 Temperature: 1.250000 Total energy: -881.766160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.766160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.366160 (E_RNA) where: Base-Base interactions energy: -485.020 where: short stacking energy: -194.726 Base-Backbone interact. energy: -1.957 local terms energy: -245.389239 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -38.709 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: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -861.921387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.921387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.921387 (E_RNA) where: Base-Base interactions energy: -481.740 where: short stacking energy: -195.888 Base-Backbone interact. energy: -0.001 local terms energy: -236.180827 where: bonds (distance) C4'-P energy: -65.324 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -27.780 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -847.090919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.090919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.290919 (E_RNA) where: Base-Base interactions energy: -475.265 where: short stacking energy: -202.573 Base-Backbone interact. energy: -1.655 local terms energy: -233.370635 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -41.606 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1379.486049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.486049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.086049 (E_RNA) where: Base-Base interactions energy: -848.628 where: short stacking energy: -384.107 Base-Backbone interact. energy: -0.499 local terms energy: -380.959502 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -63.744 flat angles C4'-P-C4' energy: -84.056 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -117.600 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1316.348923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.348923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.148923 (E_RNA) where: Base-Base interactions energy: -815.268 where: short stacking energy: -321.848 Base-Backbone interact. energy: -0.432 local terms energy: -349.448463 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -54.044 tors. eta vs tors. theta energy: -93.820 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: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1264.232439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.232439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.032439 (E_RNA) where: Base-Base interactions energy: -765.331 where: short stacking energy: -326.268 Base-Backbone interact. energy: -0.879 local terms energy: -346.821920 where: bonds (distance) C4'-P energy: -61.646 bonds (distance) P-C4' energy: -71.801 flat angles C4'-P-C4' energy: -76.882 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -95.605 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1224.620694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.620694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.620694 (E_RNA) where: Base-Base interactions energy: -723.882 where: short stacking energy: -324.901 Base-Backbone interact. energy: -0.849 local terms energy: -355.889501 where: bonds (distance) C4'-P energy: -59.836 bonds (distance) P-C4' energy: -72.821 flat angles C4'-P-C4' energy: -79.348 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -90.351 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1161.656347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.656347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.456347 (E_RNA) where: Base-Base interactions energy: -677.452 where: short stacking energy: -291.809 Base-Backbone interact. energy: -0.336 local terms energy: -332.668289 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -86.776 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1084.842540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.842540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.442540 (E_RNA) where: Base-Base interactions energy: -624.125 where: short stacking energy: -258.987 Base-Backbone interact. energy: -1.288 local terms energy: -310.028887 where: bonds (distance) C4'-P energy: -72.635 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -71.592 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1057.544393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.544393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.944393 (E_RNA) where: Base-Base interactions energy: -598.802 where: short stacking energy: -280.110 Base-Backbone interact. energy: -0.871 local terms energy: -310.271246 where: bonds (distance) C4'-P energy: -62.791 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -83.074 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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -901.250204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.250204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.450204 (E_RNA) where: Base-Base interactions energy: -483.413 where: short stacking energy: -200.483 Base-Backbone interact. energy: 4.542 local terms energy: -276.579115 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -73.163 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -40.938 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -891.663380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.663380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.463380 (E_RNA) where: Base-Base interactions energy: -489.893 where: short stacking energy: -195.294 Base-Backbone interact. energy: -1.779 local terms energy: -248.791943 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -43.747 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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -856.832540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.832540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.032540 (E_RNA) where: Base-Base interactions energy: -452.034 where: short stacking energy: -193.901 Base-Backbone interact. energy: -1.330 local terms energy: -257.668325 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -46.123 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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1387.400417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.400417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.200417 (E_RNA) where: Base-Base interactions energy: -840.411 where: short stacking energy: -371.782 Base-Backbone interact. energy: -1.761 local terms energy: -394.028579 where: bonds (distance) C4'-P energy: -72.999 bonds (distance) P-C4' energy: -71.225 flat angles C4'-P-C4' energy: -76.360 flat angles P-C4'-P energy: -56.824 tors. eta vs tors. theta energy: -116.621 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: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1317.874981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.874981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.274981 (E_RNA) where: Base-Base interactions energy: -822.963 where: short stacking energy: -335.607 Base-Backbone interact. energy: -0.603 local terms energy: -346.709140 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -68.004 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -96.906 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1296.810514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.810514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.610514 (E_RNA) where: Base-Base interactions energy: -799.014 where: short stacking energy: -336.648 Base-Backbone interact. energy: 1.750 local terms energy: -348.346563 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -74.279 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -99.780 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1200.410608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.410608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.010608 (E_RNA) where: Base-Base interactions energy: -710.744 where: short stacking energy: -307.349 Base-Backbone interact. energy: -0.404 local terms energy: -339.862324 where: bonds (distance) C4'-P energy: -66.185 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -75.376 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -87.028 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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1180.631472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.631472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.631472 (E_RNA) where: Base-Base interactions energy: -693.809 where: short stacking energy: -307.766 Base-Backbone interact. energy: -0.414 local terms energy: -342.408467 where: bonds (distance) C4'-P energy: -66.483 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -97.892 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: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1060.071758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.071758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.671758 (E_RNA) where: Base-Base interactions energy: -616.103 where: short stacking energy: -259.067 Base-Backbone interact. energy: -1.073 local terms energy: -293.495353 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -66.986 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -59.352 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1054.349663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.349663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.749663 (E_RNA) where: Base-Base interactions energy: -607.419 where: short stacking energy: -269.921 Base-Backbone interact. energy: -0.949 local terms energy: -298.381504 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -67.748 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -71.323 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -945.424174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.424174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.424174 (E_RNA) where: Base-Base interactions energy: -521.643 where: short stacking energy: -230.064 Base-Backbone interact. energy: -1.333 local terms energy: -278.448490 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -71.779 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -55.275 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -867.193003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.193003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.793003 (E_RNA) where: Base-Base interactions energy: -463.614 where: short stacking energy: -202.515 Base-Backbone interact. energy: -1.113 local terms energy: -253.065914 where: bonds (distance) C4'-P energy: -63.805 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -43.034 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: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -889.718333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.718333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.718333 (E_RNA) where: Base-Base interactions energy: -473.330 where: short stacking energy: -209.073 Base-Backbone interact. energy: -0.242 local terms energy: -272.145759 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -46.795 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: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1380.120751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.120751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.120751 (E_RNA) where: Base-Base interactions energy: -866.316 where: short stacking energy: -374.505 Base-Backbone interact. energy: -0.056 local terms energy: -369.749316 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -67.351 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -56.602 tors. eta vs tors. theta energy: -107.510 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1300.450863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.450863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.850863 (E_RNA) where: Base-Base interactions energy: -796.984 where: short stacking energy: -337.102 Base-Backbone interact. energy: -1.856 local terms energy: -354.010920 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -70.282 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -93.549 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1262.876310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.876310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.476310 (E_RNA) where: Base-Base interactions energy: -761.164 where: short stacking energy: -309.739 Base-Backbone interact. energy: -1.764 local terms energy: -350.549229 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -70.978 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -92.244 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1222.837415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.837415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.437415 (E_RNA) where: Base-Base interactions energy: -737.763 where: short stacking energy: -324.268 Base-Backbone interact. energy: -0.767 local terms energy: -334.907818 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -96.917 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1174.212177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.212177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.812177 (E_RNA) where: Base-Base interactions energy: -686.799 where: short stacking energy: -309.621 Base-Backbone interact. energy: -1.000 local terms energy: -337.012683 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -69.992 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -93.685 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1074.720051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.720051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.720051 (E_RNA) where: Base-Base interactions energy: -624.647 where: short stacking energy: -276.995 Base-Backbone interact. energy: 0.610 local terms energy: -306.683244 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -83.509 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1037.728555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.728555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.328555 (E_RNA) where: Base-Base interactions energy: -610.553 where: short stacking energy: -248.040 Base-Backbone interact. energy: -2.018 local terms energy: -275.757396 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -59.718 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -937.778298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.778298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.378298 (E_RNA) where: Base-Base interactions energy: -513.275 where: short stacking energy: -210.143 Base-Backbone interact. energy: -0.221 local terms energy: -274.881978 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -53.634 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -885.410186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.410186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.210186 (E_RNA) where: Base-Base interactions energy: -475.551 where: short stacking energy: -188.786 Base-Backbone interact. energy: 1.345 local terms energy: -260.004556 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -45.686 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -886.578128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.578128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.378128 (E_RNA) where: Base-Base interactions energy: -509.043 where: short stacking energy: -223.915 Base-Backbone interact. energy: 4.309 local terms energy: -230.644778 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -52.793 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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1385.809801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.809801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.209801 (E_RNA) where: Base-Base interactions energy: -848.175 where: short stacking energy: -353.681 Base-Backbone interact. energy: -1.619 local terms energy: -388.416261 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -79.021 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -113.565 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1300.250216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.250216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.050216 (E_RNA) where: Base-Base interactions energy: -806.687 where: short stacking energy: -338.557 Base-Backbone interact. energy: -3.041 local terms energy: -339.322011 where: bonds (distance) C4'-P energy: -62.435 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -56.670 tors. eta vs tors. theta energy: -90.255 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1275.874421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.874421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.474421 (E_RNA) where: Base-Base interactions energy: -752.712 where: short stacking energy: -361.103 Base-Backbone interact. energy: -0.499 local terms energy: -373.264066 where: bonds (distance) C4'-P energy: -66.481 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -78.250 flat angles P-C4'-P energy: -61.160 tors. eta vs tors. theta energy: -104.063 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1223.436425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.436425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.036425 (E_RNA) where: Base-Base interactions energy: -715.384 where: short stacking energy: -305.746 Base-Backbone interact. energy: -2.309 local terms energy: -356.343165 where: bonds (distance) C4'-P energy: -71.310 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -76.733 flat angles P-C4'-P energy: -52.265 tors. eta vs tors. theta energy: -90.732 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1169.307414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.307414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.907414 (E_RNA) where: Base-Base interactions energy: -700.440 where: short stacking energy: -305.523 Base-Backbone interact. energy: -1.175 local terms energy: -318.292169 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -89.686 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1093.254996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.254996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.054996 (E_RNA) where: Base-Base interactions energy: -614.504 where: short stacking energy: -266.578 Base-Backbone interact. energy: -0.859 local terms energy: -326.692499 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -83.017 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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1055.641519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.641519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.041519 (E_RNA) where: Base-Base interactions energy: -625.157 where: short stacking energy: -265.893 Base-Backbone interact. energy: -0.756 local terms energy: -282.129436 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -58.572 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -925.910531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.910531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.310531 (E_RNA) where: Base-Base interactions energy: -519.263 where: short stacking energy: -224.920 Base-Backbone interact. energy: -0.409 local terms energy: -258.638385 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -66.964 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -51.509 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: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -876.934928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.934928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.334928 (E_RNA) where: Base-Base interactions energy: -478.962 where: short stacking energy: -195.673 Base-Backbone interact. energy: -1.777 local terms energy: -257.595986 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -43.824 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -855.483485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.483485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.883485 (E_RNA) where: Base-Base interactions energy: -480.571 where: short stacking energy: -207.916 Base-Backbone interact. energy: 0.710 local terms energy: -228.021744 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -44.585 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1372.145614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.145614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.745614 (E_RNA) where: Base-Base interactions energy: -837.402 where: short stacking energy: -361.476 Base-Backbone interact. energy: -0.533 local terms energy: -384.810003 where: bonds (distance) C4'-P energy: -69.818 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -117.848 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: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1298.826754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.826754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.626754 (E_RNA) where: Base-Base interactions energy: -807.125 where: short stacking energy: -336.869 Base-Backbone interact. energy: 1.103 local terms energy: -341.604633 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -78.635 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -91.599 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: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1268.058837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.058837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.858837 (E_RNA) where: Base-Base interactions energy: -759.200 where: short stacking energy: -341.506 Base-Backbone interact. energy: -1.426 local terms energy: -356.233380 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -68.528 flat angles P-C4'-P energy: -57.034 tors. eta vs tors. theta energy: -97.209 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: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1229.330640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.330640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.530640 (E_RNA) where: Base-Base interactions energy: -738.965 where: short stacking energy: -309.666 Base-Backbone interact. energy: -0.482 local terms energy: -344.083100 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -76.183 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -94.451 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1130.771994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.771994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.371994 (E_RNA) where: Base-Base interactions energy: -651.954 where: short stacking energy: -292.435 Base-Backbone interact. energy: -1.343 local terms energy: -328.074729 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -53.186 tors. eta vs tors. theta energy: -91.238 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1111.065566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.065566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.665566 (E_RNA) where: Base-Base interactions energy: -655.665 where: short stacking energy: -292.106 Base-Backbone interact. energy: -0.753 local terms energy: -305.247231 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -71.606 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -81.794 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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1020.538328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.538328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.938328 (E_RNA) where: Base-Base interactions energy: -576.347 where: short stacking energy: -244.882 Base-Backbone interact. energy: -2.030 local terms energy: -294.560972 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -67.415 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -917.485279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.485279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.885279 (E_RNA) where: Base-Base interactions energy: -497.872 where: short stacking energy: -217.695 Base-Backbone interact. energy: -0.816 local terms energy: -271.197121 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -52.251 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: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -931.991296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.991296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.991296 (E_RNA) where: Base-Base interactions energy: -518.674 where: short stacking energy: -226.354 Base-Backbone interact. energy: -1.957 local terms energy: -267.360408 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -51.725 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -880.522271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.522271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.922271 (E_RNA) where: Base-Base interactions energy: -482.412 where: short stacking energy: -205.583 Base-Backbone interact. energy: -1.329 local terms energy: -249.181240 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -56.128 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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1380.134768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.134768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.534768 (E_RNA) where: Base-Base interactions energy: -848.905 where: short stacking energy: -360.048 Base-Backbone interact. energy: 0.847 local terms energy: -384.476175 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -70.423 flat angles C4'-P-C4' energy: -81.025 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -113.045 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1294.149926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.149926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.749926 (E_RNA) where: Base-Base interactions energy: -784.911 where: short stacking energy: -330.292 Base-Backbone interact. energy: -2.809 local terms energy: -357.029627 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -92.166 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: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1266.170514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.170514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.570514 (E_RNA) where: Base-Base interactions energy: -749.588 where: short stacking energy: -337.250 Base-Backbone interact. energy: -0.428 local terms energy: -368.554778 where: bonds (distance) C4'-P energy: -68.329 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -108.115 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1215.457797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.457797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.257797 (E_RNA) where: Base-Base interactions energy: -742.545 where: short stacking energy: -323.018 Base-Backbone interact. energy: 1.879 local terms energy: -323.591135 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -67.679 flat angles C4'-P-C4' energy: -70.921 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -89.361 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: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1169.229569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.229569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.229569 (E_RNA) where: Base-Base interactions energy: -689.472 where: short stacking energy: -307.302 Base-Backbone interact. energy: 0.132 local terms energy: -335.890058 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -65.337 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -92.839 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1060.119588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.119588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.319588 (E_RNA) where: Base-Base interactions energy: -600.037 where: short stacking energy: -271.393 Base-Backbone interact. energy: 0.060 local terms energy: -314.343442 where: bonds (distance) C4'-P energy: -66.436 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -68.293 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -71.383 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1013.424201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.424201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.024201 (E_RNA) where: Base-Base interactions energy: -575.939 where: short stacking energy: -233.796 Base-Backbone interact. energy: -0.942 local terms energy: -287.142460 where: bonds (distance) C4'-P energy: -65.390 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -61.979 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: 256 Temperature: 1.250000 Total energy: -914.413121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.413121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.213121 (E_RNA) where: Base-Base interactions energy: -512.932 where: short stacking energy: -223.089 Base-Backbone interact. energy: -0.158 local terms energy: -250.123925 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -49.303 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -888.537014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.537014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.337014 (E_RNA) where: Base-Base interactions energy: -493.796 where: short stacking energy: -222.428 Base-Backbone interact. energy: -0.401 local terms energy: -243.139460 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -44.542 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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -859.384589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.384589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.984589 (E_RNA) where: Base-Base interactions energy: -461.482 where: short stacking energy: -193.596 Base-Backbone interact. energy: 0.844 local terms energy: -249.346342 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -49.027 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1382.768372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.768372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.368372 (E_RNA) where: Base-Base interactions energy: -844.193 where: short stacking energy: -368.577 Base-Backbone interact. energy: -0.642 local terms energy: -388.533796 where: bonds (distance) C4'-P energy: -69.576 bonds (distance) P-C4' energy: -65.943 flat angles C4'-P-C4' energy: -79.394 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -119.676 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: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1280.150924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.150924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.750924 (E_RNA) where: Base-Base interactions energy: -765.223 where: short stacking energy: -354.960 Base-Backbone interact. energy: -0.044 local terms energy: -365.484528 where: bonds (distance) C4'-P energy: -72.113 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -70.875 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -101.673 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1294.872177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.872177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.472177 (E_RNA) where: Base-Base interactions energy: -795.082 where: short stacking energy: -328.017 Base-Backbone interact. energy: 0.332 local terms energy: -350.722302 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -72.315 flat angles C4'-P-C4' energy: -82.561 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -91.720 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1196.371604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.371604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.971604 (E_RNA) where: Base-Base interactions energy: -703.761 where: short stacking energy: -276.420 Base-Backbone interact. energy: -1.046 local terms energy: -342.164703 where: bonds (distance) C4'-P energy: -67.826 bonds (distance) P-C4' energy: -65.532 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -87.863 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: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1143.695362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.695362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.095362 (E_RNA) where: Base-Base interactions energy: -657.121 where: short stacking energy: -299.155 Base-Backbone interact. energy: -0.842 local terms energy: -338.132366 where: bonds (distance) C4'-P energy: -69.139 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -71.317 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -87.861 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1076.485058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.485058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.085058 (E_RNA) where: Base-Base interactions energy: -632.046 where: short stacking energy: -263.589 Base-Backbone interact. energy: -0.993 local terms energy: -294.046465 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -70.011 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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1002.823343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.823343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.423343 (E_RNA) where: Base-Base interactions energy: -573.063 where: short stacking energy: -243.755 Base-Backbone interact. energy: -0.376 local terms energy: -279.984964 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -59.717 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: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -904.958247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.958247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.558247 (E_RNA) where: Base-Base interactions energy: -483.842 where: short stacking energy: -215.403 Base-Backbone interact. energy: -1.337 local terms energy: -270.379691 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -71.651 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -41.458 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -883.591657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.591657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.991657 (E_RNA) where: Base-Base interactions energy: -491.755 where: short stacking energy: -214.107 Base-Backbone interact. energy: -1.415 local terms energy: -242.821125 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -46.148 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -847.486318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.486318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.886318 (E_RNA) where: Base-Base interactions energy: -469.537 where: short stacking energy: -202.838 Base-Backbone interact. energy: 0.113 local terms energy: -230.462404 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -60.663 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -40.047 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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1315.638881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.638881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.238881 (E_RNA) where: Base-Base interactions energy: -798.187 where: short stacking energy: -336.041 Base-Backbone interact. energy: -1.424 local terms energy: -366.628029 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -72.825 flat angles C4'-P-C4' energy: -77.851 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -95.753 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: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1318.486785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.486785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.086785 (E_RNA) where: Base-Base interactions energy: -813.335 where: short stacking energy: -344.602 Base-Backbone interact. energy: -1.277 local terms energy: -354.475172 where: bonds (distance) C4'-P energy: -67.543 bonds (distance) P-C4' energy: -64.636 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -97.729 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1285.585822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.585822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.785822 (E_RNA) where: Base-Base interactions energy: -784.407 where: short stacking energy: -336.192 Base-Backbone interact. energy: -0.536 local terms energy: -354.842788 where: bonds (distance) C4'-P energy: -73.956 bonds (distance) P-C4' energy: -65.872 flat angles C4'-P-C4' energy: -70.968 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -95.571 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1233.042998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.042998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.442998 (E_RNA) where: Base-Base interactions energy: -744.992 where: short stacking energy: -290.139 Base-Backbone interact. energy: -1.695 local terms energy: -338.756186 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -64.414 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -89.806 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1157.293464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.293464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.493464 (E_RNA) where: Base-Base interactions energy: -690.623 where: short stacking energy: -297.801 Base-Backbone interact. energy: -1.264 local terms energy: -319.606281 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -65.836 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -88.956 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: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1103.521834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.521834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.921834 (E_RNA) where: Base-Base interactions energy: -635.105 where: short stacking energy: -275.505 Base-Backbone interact. energy: 3.013 local terms energy: -323.829529 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -83.720 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1033.348971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.348971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.948971 (E_RNA) where: Base-Base interactions energy: -596.150 where: short stacking energy: -261.410 Base-Backbone interact. energy: 0.274 local terms energy: -288.072995 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -76.770 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: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -962.700759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.700759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.700759 (E_RNA) where: Base-Base interactions energy: -542.943 where: short stacking energy: -231.251 Base-Backbone interact. energy: 1.581 local terms energy: -277.338285 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -58.449 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -881.207712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.207712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.807712 (E_RNA) where: Base-Base interactions energy: -476.432 where: short stacking energy: -209.322 Base-Backbone interact. energy: 0.029 local terms energy: -255.404656 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -47.896 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -871.618728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.618728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.618728 (E_RNA) where: Base-Base interactions energy: -480.390 where: short stacking energy: -208.129 Base-Backbone interact. energy: 0.201 local terms energy: -247.430124 where: bonds (distance) C4'-P energy: -60.139 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -45.155 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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1333.413222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.413222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.013222 (E_RNA) where: Base-Base interactions energy: -822.073 where: short stacking energy: -355.048 Base-Backbone interact. energy: -0.872 local terms energy: -361.068311 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -78.577 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -102.810 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1324.982333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.782333 (E_RNA) where: Base-Base interactions energy: -807.595 where: short stacking energy: -342.577 Base-Backbone interact. energy: 2.274 local terms energy: -368.460788 where: bonds (distance) C4'-P energy: -68.524 bonds (distance) P-C4' energy: -72.250 flat angles C4'-P-C4' energy: -83.615 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -98.216 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: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1251.623436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.623436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.423436 (E_RNA) where: Base-Base interactions energy: -779.861 where: short stacking energy: -312.012 Base-Backbone interact. energy: 1.810 local terms energy: -322.372907 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -84.563 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1264.238252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.238252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.638252 (E_RNA) where: Base-Base interactions energy: -767.129 where: short stacking energy: -328.940 Base-Backbone interact. energy: -0.518 local terms energy: -348.991286 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -101.799 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1169.204598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.204598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.004598 (E_RNA) where: Base-Base interactions energy: -679.861 where: short stacking energy: -303.342 Base-Backbone interact. energy: -1.056 local terms energy: -337.088309 where: bonds (distance) C4'-P energy: -70.210 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -74.615 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -96.335 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1054.015547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.015547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.815547 (E_RNA) where: Base-Base interactions energy: -600.822 where: short stacking energy: -257.482 Base-Backbone interact. energy: -2.185 local terms energy: -299.808784 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -71.062 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1073.672652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.672652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.472652 (E_RNA) where: Base-Base interactions energy: -618.435 where: short stacking energy: -276.303 Base-Backbone interact. energy: 0.731 local terms energy: -304.767953 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -63.636 flat angles C4'-P-C4' energy: -74.695 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -80.469 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -915.720153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.720153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.120153 (E_RNA) where: Base-Base interactions energy: -512.283 where: short stacking energy: -222.711 Base-Backbone interact. energy: -0.149 local terms energy: -255.687420 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -48.206 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -889.931417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.931417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.931417 (E_RNA) where: Base-Base interactions energy: -463.106 where: short stacking energy: -213.007 Base-Backbone interact. energy: 0.386 local terms energy: -283.211509 where: bonds (distance) C4'-P energy: -68.801 bonds (distance) P-C4' energy: -64.084 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -48.532 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -864.428457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.428457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.028457 (E_RNA) where: Base-Base interactions energy: -478.960 where: short stacking energy: -196.868 Base-Backbone interact. energy: 0.253 local terms energy: -236.321935 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -40.470 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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1332.152810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.152810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.952810 (E_RNA) where: Base-Base interactions energy: -802.696 where: short stacking energy: -354.608 Base-Backbone interact. energy: 1.898 local terms energy: -380.154882 where: bonds (distance) C4'-P energy: -69.311 bonds (distance) P-C4' energy: -77.582 flat angles C4'-P-C4' energy: -76.008 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -103.371 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1356.812939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.812939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.412939 (E_RNA) where: Base-Base interactions energy: -849.474 where: short stacking energy: -352.089 Base-Backbone interact. energy: -0.077 local terms energy: -357.862330 where: bonds (distance) C4'-P energy: -70.190 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -70.369 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -111.578 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1261.917172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.917172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.317172 (E_RNA) where: Base-Base interactions energy: -767.226 where: short stacking energy: -318.577 Base-Backbone interact. energy: -0.885 local terms energy: -346.205708 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -75.648 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -97.544 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1256.083149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.083149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.483149 (E_RNA) where: Base-Base interactions energy: -744.933 where: short stacking energy: -325.644 Base-Backbone interact. energy: -0.926 local terms energy: -362.623814 where: bonds (distance) C4'-P energy: -65.279 bonds (distance) P-C4' energy: -73.981 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -102.271 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1166.314361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.314361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.514361 (E_RNA) where: Base-Base interactions energy: -697.304 where: short stacking energy: -313.964 Base-Backbone interact. energy: -1.077 local terms energy: -322.132743 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -89.959 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: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1055.625977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.625977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.225977 (E_RNA) where: Base-Base interactions energy: -597.677 where: short stacking energy: -260.394 Base-Backbone interact. energy: -0.411 local terms energy: -308.138355 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -71.399 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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1065.706791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.706791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.906791 (E_RNA) where: Base-Base interactions energy: -611.712 where: short stacking energy: -264.665 Base-Backbone interact. energy: 0.422 local terms energy: -308.616291 where: bonds (distance) C4'-P energy: -66.746 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -52.257 tors. eta vs tors. theta energy: -72.336 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -915.515037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.515037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.115037 (E_RNA) where: Base-Base interactions energy: -506.589 where: short stacking energy: -218.348 Base-Backbone interact. energy: -1.532 local terms energy: -257.994083 where: bonds (distance) C4'-P energy: -64.237 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -46.232 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: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -862.536810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.536810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.936810 (E_RNA) where: Base-Base interactions energy: -465.458 where: short stacking energy: -185.578 Base-Backbone interact. energy: 2.904 local terms energy: -252.382404 where: bonds (distance) C4'-P energy: -61.366 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -31.178 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: 260 Temperature: 1.350000 Total energy: -863.178790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.178790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.378790 (E_RNA) where: Base-Base interactions energy: -491.672 where: short stacking energy: -192.438 Base-Backbone interact. energy: 0.485 local terms energy: -226.191659 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -53.123 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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1365.796181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.796181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.796181 (E_RNA) where: Base-Base interactions energy: -836.923 where: short stacking energy: -364.821 Base-Backbone interact. energy: 1.531 local terms energy: -386.404250 where: bonds (distance) C4'-P energy: -69.734 bonds (distance) P-C4' energy: -80.855 flat angles C4'-P-C4' energy: -77.455 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -106.188 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: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1367.460436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.460436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.060436 (E_RNA) where: Base-Base interactions energy: -837.933 where: short stacking energy: -352.357 Base-Backbone interact. energy: 0.724 local terms energy: -380.852078 where: bonds (distance) C4'-P energy: -74.213 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -113.014 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: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1275.534862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.534862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.334862 (E_RNA) where: Base-Base interactions energy: -785.598 where: short stacking energy: -316.646 Base-Backbone interact. energy: -2.139 local terms energy: -336.598123 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -71.394 flat angles C4'-P-C4' energy: -75.332 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -87.555 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1248.075082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.075082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.675082 (E_RNA) where: Base-Base interactions energy: -746.042 where: short stacking energy: -318.384 Base-Backbone interact. energy: -1.734 local terms energy: -350.898188 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -78.323 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -87.854 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1118.046814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.046814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.446814 (E_RNA) where: Base-Base interactions energy: -656.023 where: short stacking energy: -300.819 Base-Backbone interact. energy: 1.765 local terms energy: -316.188413 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -84.121 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1076.640221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.640221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.440221 (E_RNA) where: Base-Base interactions energy: -609.775 where: short stacking energy: -274.916 Base-Backbone interact. energy: 1.005 local terms energy: -316.670409 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -67.951 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -76.240 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1044.760307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.760307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.360307 (E_RNA) where: Base-Base interactions energy: -602.410 where: short stacking energy: -256.640 Base-Backbone interact. energy: 1.744 local terms energy: -294.693840 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -68.006 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -67.014 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -899.995819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.995819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.995819 (E_RNA) where: Base-Base interactions energy: -500.126 where: short stacking energy: -220.282 Base-Backbone interact. energy: -0.603 local terms energy: -255.266194 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -46.306 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -890.175689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.775689 (E_RNA) where: Base-Base interactions energy: -494.852 where: short stacking energy: -209.994 Base-Backbone interact. energy: -2.054 local terms energy: -243.869775 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -67.215 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -46.034 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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -859.773183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.773183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.973183 (E_RNA) where: Base-Base interactions energy: -457.858 where: short stacking energy: -187.639 Base-Backbone interact. energy: -0.202 local terms energy: -255.913157 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -48.036 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1371.786802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.786802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.386802 (E_RNA) where: Base-Base interactions energy: -833.224 where: short stacking energy: -368.340 Base-Backbone interact. energy: -0.804 local terms energy: -388.359547 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -72.824 flat angles C4'-P-C4' energy: -79.866 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -116.682 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1337.200337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.200337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.600337 (E_RNA) where: Base-Base interactions energy: -799.983 where: short stacking energy: -351.582 Base-Backbone interact. energy: -0.539 local terms energy: -389.078270 where: bonds (distance) C4'-P energy: -70.536 bonds (distance) P-C4' energy: -72.523 flat angles C4'-P-C4' energy: -81.450 flat angles P-C4'-P energy: -57.219 tors. eta vs tors. theta energy: -107.350 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1292.199027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.199027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.999027 (E_RNA) where: Base-Base interactions energy: -799.697 where: short stacking energy: -344.957 Base-Backbone interact. energy: 2.722 local terms energy: -353.023487 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -61.621 flat angles C4'-P-C4' energy: -71.612 flat angles P-C4'-P energy: -52.502 tors. eta vs tors. theta energy: -98.151 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1245.049963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.049963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.449963 (E_RNA) where: Base-Base interactions energy: -753.062 where: short stacking energy: -328.665 Base-Backbone interact. energy: -0.765 local terms energy: -343.623517 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -78.647 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -91.334 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1150.563088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.563088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.163088 (E_RNA) where: Base-Base interactions energy: -687.403 where: short stacking energy: -288.963 Base-Backbone interact. energy: 1.126 local terms energy: -314.886135 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -83.334 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1069.313216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.313216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.913216 (E_RNA) where: Base-Base interactions energy: -616.666 where: short stacking energy: -266.347 Base-Backbone interact. energy: -0.093 local terms energy: -303.154074 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -61.979 flat angles C4'-P-C4' energy: -72.564 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -74.263 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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1030.704430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.704430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.104430 (E_RNA) where: Base-Base interactions energy: -590.286 where: short stacking energy: -253.679 Base-Backbone interact. energy: -1.338 local terms energy: -291.481173 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -68.620 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -65.441 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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -902.337320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.337320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.737320 (E_RNA) where: Base-Base interactions energy: -484.962 where: short stacking energy: -216.835 Base-Backbone interact. energy: -1.413 local terms energy: -268.362156 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -51.534 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -859.915624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.915624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.315624 (E_RNA) where: Base-Base interactions energy: -448.774 where: short stacking energy: -202.155 Base-Backbone interact. energy: -0.788 local terms energy: -262.754531 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -48.112 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -834.807099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.807099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.607099 (E_RNA) where: Base-Base interactions energy: -477.205 where: short stacking energy: -185.923 Base-Backbone interact. energy: -0.224 local terms energy: -206.178474 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -23.105 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1388.432105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.432105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.032105 (E_RNA) where: Base-Base interactions energy: -845.861 where: short stacking energy: -363.040 Base-Backbone interact. energy: -0.150 local terms energy: -393.020916 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -76.176 flat angles C4'-P-C4' energy: -81.788 flat angles P-C4'-P energy: -54.456 tors. eta vs tors. theta energy: -116.441 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: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1321.820705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.820705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.220705 (E_RNA) where: Base-Base interactions energy: -817.778 where: short stacking energy: -338.020 Base-Backbone interact. energy: -1.203 local terms energy: -355.239923 where: bonds (distance) C4'-P energy: -72.728 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -77.201 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -93.437 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: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1263.478435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.478435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.278435 (E_RNA) where: Base-Base interactions energy: -749.566 where: short stacking energy: -317.424 Base-Backbone interact. energy: -1.455 local terms energy: -361.257874 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -72.923 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -100.570 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1178.630396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.630396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.230396 (E_RNA) where: Base-Base interactions energy: -702.194 where: short stacking energy: -291.617 Base-Backbone interact. energy: 0.361 local terms energy: -327.396936 where: bonds (distance) C4'-P energy: -63.286 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -88.330 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: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1133.079102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.079102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.279102 (E_RNA) where: Base-Base interactions energy: -648.926 where: short stacking energy: -293.294 Base-Backbone interact. energy: 2.395 local terms energy: -340.748125 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -77.493 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -83.357 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1098.446173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.446173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.646173 (E_RNA) where: Base-Base interactions energy: -638.297 where: short stacking energy: -279.618 Base-Backbone interact. energy: -0.916 local terms energy: -313.433077 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -68.207 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -87.139 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1042.849984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.849984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.249984 (E_RNA) where: Base-Base interactions energy: -573.877 where: short stacking energy: -239.168 Base-Backbone interact. energy: -0.528 local terms energy: -320.845268 where: bonds (distance) C4'-P energy: -64.671 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -75.449 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -63.514 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: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -917.601870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.601870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.401870 (E_RNA) where: Base-Base interactions energy: -501.511 where: short stacking energy: -212.415 Base-Backbone interact. energy: -3.119 local terms energy: -261.771519 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -53.742 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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -853.300610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.300610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.100610 (E_RNA) where: Base-Base interactions energy: -455.595 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.726 local terms energy: -245.779144 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -62.968 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -42.385 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -858.715689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.715689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.515689 (E_RNA) where: Base-Base interactions energy: -479.347 where: short stacking energy: -203.377 Base-Backbone interact. energy: -1.135 local terms energy: -236.033646 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -33.791 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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1369.924864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.924864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.724864 (E_RNA) where: Base-Base interactions energy: -845.547 where: short stacking energy: -370.030 Base-Backbone interact. energy: 0.069 local terms energy: -373.247049 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -64.322 flat angles C4'-P-C4' energy: -83.095 flat angles P-C4'-P energy: -50.136 tors. eta vs tors. theta energy: -108.186 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1329.345612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.345612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.545612 (E_RNA) where: Base-Base interactions energy: -816.390 where: short stacking energy: -356.544 Base-Backbone interact. energy: 0.008 local terms energy: -367.163378 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -56.072 tors. eta vs tors. theta energy: -100.253 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: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1236.910013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.910013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.310013 (E_RNA) where: Base-Base interactions energy: -731.285 where: short stacking energy: -316.649 Base-Backbone interact. energy: -0.299 local terms energy: -357.725626 where: bonds (distance) C4'-P energy: -74.416 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -75.955 flat angles P-C4'-P energy: -50.310 tors. eta vs tors. theta energy: -94.456 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1234.008953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.008953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.808953 (E_RNA) where: Base-Base interactions energy: -753.535 where: short stacking energy: -325.967 Base-Backbone interact. energy: -1.824 local terms energy: -327.450079 where: bonds (distance) C4'-P energy: -58.069 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -77.422 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -94.060 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1140.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.334381 (E_RNA) where: Base-Base interactions energy: -667.656 where: short stacking energy: -282.728 Base-Backbone interact. energy: -1.405 local terms energy: -320.273251 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -64.120 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -50.246 tors. eta vs tors. theta energy: -80.878 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: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1070.600740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.600740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.000740 (E_RNA) where: Base-Base interactions energy: -617.874 where: short stacking energy: -271.882 Base-Backbone interact. energy: -0.674 local terms energy: -304.452849 where: bonds (distance) C4'-P energy: -63.501 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -67.197 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1042.850827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.850827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.450827 (E_RNA) where: Base-Base interactions energy: -608.729 where: short stacking energy: -243.170 Base-Backbone interact. energy: -0.231 local terms energy: -293.490425 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -70.261 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -68.600 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -895.411461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.411461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.411461 (E_RNA) where: Base-Base interactions energy: -487.523 where: short stacking energy: -200.994 Base-Backbone interact. energy: -0.105 local terms energy: -263.782791 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -41.638 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: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -923.478486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.478486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.078486 (E_RNA) where: Base-Base interactions energy: -516.542 where: short stacking energy: -219.517 Base-Backbone interact. energy: -0.162 local terms energy: -257.374747 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -52.674 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -871.739754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.739754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.339754 (E_RNA) where: Base-Base interactions energy: -477.337 where: short stacking energy: -208.658 Base-Backbone interact. energy: 1.195 local terms energy: -246.197816 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -52.355 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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1375.069499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.069499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.869499 (E_RNA) where: Base-Base interactions energy: -834.251 where: short stacking energy: -349.509 Base-Backbone interact. energy: -1.428 local terms energy: -388.190113 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -71.569 flat angles C4'-P-C4' energy: -83.558 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -114.936 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1327.635173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.635173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.435173 (E_RNA) where: Base-Base interactions energy: -818.798 where: short stacking energy: -350.541 Base-Backbone interact. energy: -0.970 local terms energy: -356.666845 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -78.950 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -101.184 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1235.718049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.718049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.518049 (E_RNA) where: Base-Base interactions energy: -752.343 where: short stacking energy: -298.394 Base-Backbone interact. energy: 2.278 local terms energy: -334.452709 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -74.472 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -50.908 tors. eta vs tors. theta energy: -89.818 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1221.775152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.775152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.575152 (E_RNA) where: Base-Base interactions energy: -738.646 where: short stacking energy: -321.172 Base-Backbone interact. energy: 0.827 local terms energy: -332.756147 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -67.037 flat angles C4'-P-C4' energy: -79.467 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -87.165 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: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1142.728848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.728848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.128848 (E_RNA) where: Base-Base interactions energy: -670.826 where: short stacking energy: -287.695 Base-Backbone interact. energy: 0.100 local terms energy: -324.403009 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -77.957 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -75.640 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1073.937995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.937995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.337995 (E_RNA) where: Base-Base interactions energy: -626.062 where: short stacking energy: -271.117 Base-Backbone interact. energy: 1.290 local terms energy: -301.565914 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -65.748 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1022.028391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.028391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.828391 (E_RNA) where: Base-Base interactions energy: -576.616 where: short stacking energy: -244.190 Base-Backbone interact. energy: -1.382 local terms energy: -292.830527 where: bonds (distance) C4'-P energy: -62.302 bonds (distance) P-C4' energy: -68.694 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -72.801 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -899.430724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.430724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.030724 (E_RNA) where: Base-Base interactions energy: -491.175 where: short stacking energy: -220.337 Base-Backbone interact. energy: 1.082 local terms energy: -259.937970 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -54.895 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -913.030475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.030475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.430475 (E_RNA) where: Base-Base interactions energy: -518.221 where: short stacking energy: -224.032 Base-Backbone interact. energy: -1.334 local terms energy: -245.874564 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -53.307 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: 265 Temperature: 1.350000 Total energy: -846.393269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.393269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.393269 (E_RNA) where: Base-Base interactions energy: -461.674 where: short stacking energy: -183.388 Base-Backbone interact. energy: -0.131 local terms energy: -240.588205 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -64.427 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -41.175 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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1367.824034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.824034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.424034 (E_RNA) where: Base-Base interactions energy: -846.040 where: short stacking energy: -363.950 Base-Backbone interact. energy: 0.365 local terms energy: -381.748740 where: bonds (distance) C4'-P energy: -75.176 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -112.671 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1319.938113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.938113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.538113 (E_RNA) where: Base-Base interactions energy: -814.645 where: short stacking energy: -339.112 Base-Backbone interact. energy: -2.775 local terms energy: -353.118616 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -99.754 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1246.199429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.199429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.999429 (E_RNA) where: Base-Base interactions energy: -747.777 where: short stacking energy: -323.059 Base-Backbone interact. energy: -1.036 local terms energy: -346.186763 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -97.850 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1266.284545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.284545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.684545 (E_RNA) where: Base-Base interactions energy: -754.050 where: short stacking energy: -335.204 Base-Backbone interact. energy: 4.356 local terms energy: -368.990525 where: bonds (distance) C4'-P energy: -67.608 bonds (distance) P-C4' energy: -67.065 flat angles C4'-P-C4' energy: -82.640 flat angles P-C4'-P energy: -53.140 tors. eta vs tors. theta energy: -98.536 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1138.701641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.701641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.301641 (E_RNA) where: Base-Base interactions energy: -674.269 where: short stacking energy: -284.149 Base-Backbone interact. energy: -1.430 local terms energy: -313.603338 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -77.692 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -80.844 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: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1070.990448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.990448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.990448 (E_RNA) where: Base-Base interactions energy: -609.582 where: short stacking energy: -266.274 Base-Backbone interact. energy: -0.634 local terms energy: -316.774596 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -66.237 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -71.515 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1057.497780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.497780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.097780 (E_RNA) where: Base-Base interactions energy: -610.588 where: short stacking energy: -261.722 Base-Backbone interact. energy: 1.015 local terms energy: -298.524818 where: bonds (distance) C4'-P energy: -65.058 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -70.271 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -890.067524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.067524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.067524 (E_RNA) where: Base-Base interactions energy: -476.856 where: short stacking energy: -213.918 Base-Backbone interact. energy: 0.946 local terms energy: -270.157839 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -53.685 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -900.014339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.014339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.414339 (E_RNA) where: Base-Base interactions energy: -494.089 where: short stacking energy: -225.530 Base-Backbone interact. energy: 0.564 local terms energy: -258.889613 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -52.222 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -857.246330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.246330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.446330 (E_RNA) where: Base-Base interactions energy: -464.831 where: short stacking energy: -203.557 Base-Backbone interact. energy: 0.003 local terms energy: -246.619098 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -36.337 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1377.392603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.392603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.192603 (E_RNA) where: Base-Base interactions energy: -851.630 where: short stacking energy: -346.527 Base-Backbone interact. energy: -0.652 local terms energy: -373.911205 where: bonds (distance) C4'-P energy: -68.423 bonds (distance) P-C4' energy: -62.310 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -112.978 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1323.375217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.375217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.975217 (E_RNA) where: Base-Base interactions energy: -822.160 where: short stacking energy: -350.387 Base-Backbone interact. energy: 0.133 local terms energy: -351.948333 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -72.311 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -98.181 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1240.199089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.199089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.999089 (E_RNA) where: Base-Base interactions energy: -738.196 where: short stacking energy: -339.336 Base-Backbone interact. energy: 1.527 local terms energy: -352.330644 where: bonds (distance) C4'-P energy: -65.061 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -101.999 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1250.419167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.419167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.819167 (E_RNA) where: Base-Base interactions energy: -762.312 where: short stacking energy: -320.919 Base-Backbone interact. energy: 0.719 local terms energy: -341.225671 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -78.176 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -93.220 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1136.124525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.124525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.724525 (E_RNA) where: Base-Base interactions energy: -654.268 where: short stacking energy: -292.804 Base-Backbone interact. energy: 1.227 local terms energy: -333.682917 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -88.507 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1085.424506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.424506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.024506 (E_RNA) where: Base-Base interactions energy: -627.157 where: short stacking energy: -285.850 Base-Backbone interact. energy: -0.540 local terms energy: -308.327334 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -78.375 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1025.616109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.616109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.616109 (E_RNA) where: Base-Base interactions energy: -605.501 where: short stacking energy: -251.973 Base-Backbone interact. energy: -1.287 local terms energy: -274.828880 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -64.134 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: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -923.314648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.314648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.914648 (E_RNA) where: Base-Base interactions energy: -502.087 where: short stacking energy: -210.975 Base-Backbone interact. energy: -0.912 local terms energy: -270.915835 where: bonds (distance) C4'-P energy: -72.023 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -44.477 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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -878.972620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.972620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.772620 (E_RNA) where: Base-Base interactions energy: -483.247 where: short stacking energy: -221.398 Base-Backbone interact. energy: 0.832 local terms energy: -245.356982 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -41.396 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -857.979312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.979312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.579312 (E_RNA) where: Base-Base interactions energy: -473.643 where: short stacking energy: -198.150 Base-Backbone interact. energy: -1.452 local terms energy: -233.484335 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -42.255 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: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1379.132746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.132746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.532746 (E_RNA) where: Base-Base interactions energy: -844.246 where: short stacking energy: -363.831 Base-Backbone interact. energy: 0.124 local terms energy: -387.410680 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -73.212 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -112.964 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1337.432798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.432798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.832798 (E_RNA) where: Base-Base interactions energy: -814.743 where: short stacking energy: -350.356 Base-Backbone interact. energy: -1.331 local terms energy: -373.759459 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -110.756 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1251.484477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.484477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.084477 (E_RNA) where: Base-Base interactions energy: -763.563 where: short stacking energy: -319.475 Base-Backbone interact. energy: -2.874 local terms energy: -335.648453 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -70.307 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -89.566 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1208.343347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.343347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.143347 (E_RNA) where: Base-Base interactions energy: -705.285 where: short stacking energy: -298.608 Base-Backbone interact. energy: -0.853 local terms energy: -351.004924 where: bonds (distance) C4'-P energy: -74.876 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -72.818 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -93.207 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1111.104923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.104923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.104923 (E_RNA) where: Base-Base interactions energy: -632.587 where: short stacking energy: -277.132 Base-Backbone interact. energy: 0.681 local terms energy: -335.198830 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -59.071 tors. eta vs tors. theta energy: -70.642 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1039.800397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.800397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.000397 (E_RNA) where: Base-Base interactions energy: -603.271 where: short stacking energy: -263.326 Base-Backbone interact. energy: -0.726 local terms energy: -290.003461 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -65.388 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -75.465 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: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -988.295171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.295171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.695171 (E_RNA) where: Base-Base interactions energy: -564.627 where: short stacking energy: -223.762 Base-Backbone interact. energy: 1.623 local terms energy: -277.690884 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -69.489 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -51.879 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -931.812311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.812311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.212311 (E_RNA) where: Base-Base interactions energy: -507.409 where: short stacking energy: -217.445 Base-Backbone interact. energy: 6.933 local terms energy: -283.736734 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -67.235 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -60.436 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -908.468137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.468137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.668137 (E_RNA) where: Base-Base interactions energy: -509.249 where: short stacking energy: -224.221 Base-Backbone interact. energy: -1.092 local terms energy: -261.327054 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -54.317 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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -876.477862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.477862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.277862 (E_RNA) where: Base-Base interactions energy: -484.735 where: short stacking energy: -220.281 Base-Backbone interact. energy: 0.235 local terms energy: -240.778038 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -39.909 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: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1372.696154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.696154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.496154 (E_RNA) where: Base-Base interactions energy: -835.107 where: short stacking energy: -346.738 Base-Backbone interact. energy: 0.305 local terms energy: -386.694300 where: bonds (distance) C4'-P energy: -70.315 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -84.268 flat angles P-C4'-P energy: -58.404 tors. eta vs tors. theta energy: -105.910 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1320.803784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.803784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.603784 (E_RNA) where: Base-Base interactions energy: -809.928 where: short stacking energy: -356.741 Base-Backbone interact. energy: 0.683 local terms energy: -360.358587 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -80.510 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -106.986 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: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1255.815776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.815776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.415776 (E_RNA) where: Base-Base interactions energy: -741.297 where: short stacking energy: -312.903 Base-Backbone interact. energy: -0.395 local terms energy: -364.723835 where: bonds (distance) C4'-P energy: -71.599 bonds (distance) P-C4' energy: -71.268 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -98.371 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1214.686002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.686002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.286002 (E_RNA) where: Base-Base interactions energy: -728.742 where: short stacking energy: -311.768 Base-Backbone interact. energy: 1.257 local terms energy: -337.800808 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -51.251 tors. eta vs tors. theta energy: -94.513 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1163.012281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.012281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.212281 (E_RNA) where: Base-Base interactions energy: -679.595 where: short stacking energy: -280.698 Base-Backbone interact. energy: -1.621 local terms energy: -335.995851 where: bonds (distance) C4'-P energy: -73.154 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -78.470 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1062.316971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.316971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.716971 (E_RNA) where: Base-Base interactions energy: -619.135 where: short stacking energy: -284.316 Base-Backbone interact. energy: -0.454 local terms energy: -295.127506 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -75.348 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1031.330754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.330754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.730754 (E_RNA) where: Base-Base interactions energy: -603.797 where: short stacking energy: -255.976 Base-Backbone interact. energy: -0.710 local terms energy: -279.224019 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -66.300 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: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -913.422636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.422636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.622636 (E_RNA) where: Base-Base interactions energy: -492.106 where: short stacking energy: -213.885 Base-Backbone interact. energy: -1.257 local terms energy: -274.259214 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -67.812 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -44.141 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -887.912619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.912619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.312619 (E_RNA) where: Base-Base interactions energy: -482.676 where: short stacking energy: -194.362 Base-Backbone interact. energy: 1.500 local terms energy: -259.137166 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -48.391 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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -867.530652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.530652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.130652 (E_RNA) where: Base-Base interactions energy: -477.780 where: short stacking energy: -230.322 Base-Backbone interact. energy: 0.524 local terms energy: -249.874006 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -69.217 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -46.905 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1369.203644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.203644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.003644 (E_RNA) where: Base-Base interactions energy: -832.883 where: short stacking energy: -328.868 Base-Backbone interact. energy: -1.105 local terms energy: -384.016053 where: bonds (distance) C4'-P energy: -65.934 bonds (distance) P-C4' energy: -73.273 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -53.304 tors. eta vs tors. theta energy: -112.076 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1297.011292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.011292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.811292 (E_RNA) where: Base-Base interactions energy: -787.329 where: short stacking energy: -314.968 Base-Backbone interact. energy: -1.590 local terms energy: -356.892660 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -74.022 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -92.929 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1284.724088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.724088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.524088 (E_RNA) where: Base-Base interactions energy: -783.642 where: short stacking energy: -319.905 Base-Backbone interact. energy: -0.792 local terms energy: -349.090143 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -74.481 flat angles C4'-P-C4' energy: -78.948 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -93.204 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: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1193.255177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.255177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.855177 (E_RNA) where: Base-Base interactions energy: -726.146 where: short stacking energy: -310.981 Base-Backbone interact. energy: -1.246 local terms energy: -316.463271 where: bonds (distance) C4'-P energy: -64.064 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -89.534 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: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1128.764407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.764407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.364407 (E_RNA) where: Base-Base interactions energy: -672.824 where: short stacking energy: -280.038 Base-Backbone interact. energy: -1.355 local terms energy: -305.185361 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -81.360 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1095.710271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.710271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.510271 (E_RNA) where: Base-Base interactions energy: -622.454 where: short stacking energy: -267.423 Base-Backbone interact. energy: -1.522 local terms energy: -320.533969 where: bonds (distance) C4'-P energy: -66.836 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -76.571 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -69.232 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1062.772512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.772512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.172512 (E_RNA) where: Base-Base interactions energy: -623.781 where: short stacking energy: -258.275 Base-Backbone interact. energy: 0.796 local terms energy: -292.187758 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -69.451 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -71.440 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -920.214913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.214913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.614913 (E_RNA) where: Base-Base interactions energy: -518.601 where: short stacking energy: -221.657 Base-Backbone interact. energy: -3.648 local terms energy: -250.366100 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -36.269 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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -884.088600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.088600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.888600 (E_RNA) where: Base-Base interactions energy: -502.961 where: short stacking energy: -223.898 Base-Backbone interact. energy: -0.474 local terms energy: -238.453780 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -46.467 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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -856.034712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.034712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.634712 (E_RNA) where: Base-Base interactions energy: -459.213 where: short stacking energy: -190.873 Base-Backbone interact. energy: 2.034 local terms energy: -249.455297 where: bonds (distance) C4'-P energy: -60.682 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -39.192 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: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1375.832012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.832012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.632012 (E_RNA) where: Base-Base interactions energy: -831.421 where: short stacking energy: -372.696 Base-Backbone interact. energy: -1.766 local terms energy: -391.444933 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -66.398 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -56.068 tors. eta vs tors. theta energy: -122.135 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: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1292.790591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.790591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.190591 (E_RNA) where: Base-Base interactions energy: -788.435 where: short stacking energy: -333.091 Base-Backbone interact. energy: -1.376 local terms energy: -355.379710 where: bonds (distance) C4'-P energy: -67.186 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -95.293 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1282.081176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.081176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.881176 (E_RNA) where: Base-Base interactions energy: -779.269 where: short stacking energy: -319.753 Base-Backbone interact. energy: -0.886 local terms energy: -350.725428 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -70.338 flat angles C4'-P-C4' energy: -75.148 flat angles P-C4'-P energy: -47.964 tors. eta vs tors. theta energy: -97.808 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1198.234150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.234150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.834150 (E_RNA) where: Base-Base interactions energy: -723.886 where: short stacking energy: -313.589 Base-Backbone interact. energy: -0.802 local terms energy: -324.146115 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -68.168 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -94.090 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1120.587557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.587557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.187557 (E_RNA) where: Base-Base interactions energy: -649.925 where: short stacking energy: -276.770 Base-Backbone interact. energy: -0.313 local terms energy: -320.948707 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -63.362 flat angles C4'-P-C4' energy: -82.013 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -87.009 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: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1064.879509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.879509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.279509 (E_RNA) where: Base-Base interactions energy: -618.262 where: short stacking energy: -260.901 Base-Backbone interact. energy: -0.611 local terms energy: -298.406962 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -70.365 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1048.908620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.908620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.508620 (E_RNA) where: Base-Base interactions energy: -613.324 where: short stacking energy: -271.249 Base-Backbone interact. energy: -3.485 local terms energy: -291.699812 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -70.545 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -80.847 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -939.551349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.551349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.751349 (E_RNA) where: Base-Base interactions energy: -537.695 where: short stacking energy: -233.520 Base-Backbone interact. energy: -2.770 local terms energy: -253.286020 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -51.447 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -878.307147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.307147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.907147 (E_RNA) where: Base-Base interactions energy: -492.189 where: short stacking energy: -215.469 Base-Backbone interact. energy: 2.121 local terms energy: -238.839913 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -47.773 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: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -846.485248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.485248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.685248 (E_RNA) where: Base-Base interactions energy: -456.956 where: short stacking energy: -183.910 Base-Backbone interact. energy: 5.544 local terms energy: -249.273181 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -34.314 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: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1328.445044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.445044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.045044 (E_RNA) where: Base-Base interactions energy: -832.811 where: short stacking energy: -362.076 Base-Backbone interact. energy: -2.596 local terms energy: -343.637672 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -79.522 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -99.684 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: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1316.952914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.952914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.352914 (E_RNA) where: Base-Base interactions energy: -815.111 where: short stacking energy: -351.089 Base-Backbone interact. energy: -0.173 local terms energy: -354.069019 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -70.680 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -103.531 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1289.389365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.389365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.189365 (E_RNA) where: Base-Base interactions energy: -799.870 where: short stacking energy: -340.482 Base-Backbone interact. energy: -0.917 local terms energy: -337.401913 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -64.082 flat angles C4'-P-C4' energy: -74.590 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -99.688 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1214.224160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.224160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.624160 (E_RNA) where: Base-Base interactions energy: -702.352 where: short stacking energy: -305.928 Base-Backbone interact. energy: 0.162 local terms energy: -364.433868 where: bonds (distance) C4'-P energy: -66.173 bonds (distance) P-C4' energy: -77.604 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -91.717 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1114.280372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.280372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.680372 (E_RNA) where: Base-Base interactions energy: -654.830 where: short stacking energy: -298.885 Base-Backbone interact. energy: -1.567 local terms energy: -310.283179 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -51.087 tors. eta vs tors. theta energy: -78.124 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1076.966053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.966053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.766052 (E_RNA) where: Base-Base interactions energy: -612.200 where: short stacking energy: -252.586 Base-Backbone interact. energy: 0.423 local terms energy: -313.989518 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -69.090 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -76.537 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1074.387453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.387453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.787453 (E_RNA) where: Base-Base interactions energy: -637.379 where: short stacking energy: -259.656 Base-Backbone interact. energy: -0.624 local terms energy: -288.784271 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -74.137 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: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -937.219616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.219616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.619616 (E_RNA) where: Base-Base interactions energy: -511.919 where: short stacking energy: -235.068 Base-Backbone interact. energy: -1.113 local terms energy: -276.587608 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -52.831 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: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -909.897307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.897307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.297307 (E_RNA) where: Base-Base interactions energy: -499.617 where: short stacking energy: -217.941 Base-Backbone interact. energy: -0.275 local terms energy: -262.405236 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -60.008 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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -856.476012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.476012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.876012 (E_RNA) where: Base-Base interactions energy: -457.538 where: short stacking energy: -203.569 Base-Backbone interact. energy: -0.694 local terms energy: -259.644399 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -68.657 flat angles C4'-P-C4' energy: -62.099 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -44.083 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: 273 Temperature: 0.900000 Total energy: -1354.640347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.640347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.840347 (E_RNA) where: Base-Base interactions energy: -825.158 where: short stacking energy: -347.436 Base-Backbone interact. energy: -2.577 local terms energy: -381.104912 where: bonds (distance) C4'-P energy: -69.437 bonds (distance) P-C4' energy: -72.314 flat angles C4'-P-C4' energy: -81.395 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -103.564 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: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1332.094222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.094222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.694222 (E_RNA) where: Base-Base interactions energy: -816.633 where: short stacking energy: -371.512 Base-Backbone interact. energy: 2.377 local terms energy: -368.438189 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -67.988 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -110.784 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1277.463243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.463243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.263243 (E_RNA) where: Base-Base interactions energy: -797.546 where: short stacking energy: -330.571 Base-Backbone interact. energy: -0.508 local terms energy: -337.209283 where: bonds (distance) C4'-P energy: -61.264 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -97.187 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1215.902904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.902904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.702904 (E_RNA) where: Base-Base interactions energy: -729.531 where: short stacking energy: -312.777 Base-Backbone interact. energy: -0.364 local terms energy: -334.807288 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -86.235 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1093.578009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.578009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.178009 (E_RNA) where: Base-Base interactions energy: -643.278 where: short stacking energy: -263.056 Base-Backbone interact. energy: -0.965 local terms energy: -299.934893 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -54.188 tors. eta vs tors. theta energy: -74.433 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1095.036568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.036568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.236568 (E_RNA) where: Base-Base interactions energy: -639.271 where: short stacking energy: -263.476 Base-Backbone interact. energy: -0.855 local terms energy: -309.111016 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -69.839 flat angles C4'-P-C4' energy: -74.805 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -61.979 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: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1034.438095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.438095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.238095 (E_RNA) where: Base-Base interactions energy: -585.137 where: short stacking energy: -247.421 Base-Backbone interact. energy: 0.627 local terms energy: -307.727719 where: bonds (distance) C4'-P energy: -69.483 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -62.332 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -919.854985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.854985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.454985 (E_RNA) where: Base-Base interactions energy: -484.872 where: short stacking energy: -210.884 Base-Backbone interact. energy: -1.385 local terms energy: -284.198334 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -70.618 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -53.056 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -914.197899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.197899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.997899 (E_RNA) where: Base-Base interactions energy: -494.497 where: short stacking energy: -212.427 Base-Backbone interact. energy: 2.637 local terms energy: -280.138021 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -54.216 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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -863.783867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.783867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.183867 (E_RNA) where: Base-Base interactions energy: -484.016 where: short stacking energy: -207.057 Base-Backbone interact. energy: 1.259 local terms energy: -233.426933 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -48.902 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: 274 Temperature: 0.900000 Total energy: -1339.930627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.930627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.530627 (E_RNA) where: Base-Base interactions energy: -804.705 where: short stacking energy: -342.246 Base-Backbone interact. energy: -0.673 local terms energy: -385.152373 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -66.334 tors. eta vs tors. theta energy: -108.467 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1324.351269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.351269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.751269 (E_RNA) where: Base-Base interactions energy: -817.390 where: short stacking energy: -346.583 Base-Backbone interact. energy: -0.354 local terms energy: -359.006809 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -76.639 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -104.143 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: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1274.829383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.829383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.629383 (E_RNA) where: Base-Base interactions energy: -767.676 where: short stacking energy: -331.919 Base-Backbone interact. energy: -0.875 local terms energy: -355.078189 where: bonds (distance) C4'-P energy: -62.362 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -106.880 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: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1231.786654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.786654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.586654 (E_RNA) where: Base-Base interactions energy: -722.208 where: short stacking energy: -307.281 Base-Backbone interact. energy: -1.615 local terms energy: -356.763543 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -79.309 flat angles P-C4'-P energy: -58.857 tors. eta vs tors. theta energy: -89.779 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: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1129.033355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.033355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.833355 (E_RNA) where: Base-Base interactions energy: -656.473 where: short stacking energy: -289.181 Base-Backbone interact. energy: -2.081 local terms energy: -319.279352 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -70.713 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -79.934 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1062.105672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.105672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.705672 (E_RNA) where: Base-Base interactions energy: -622.669 where: short stacking energy: -285.456 Base-Backbone interact. energy: -3.168 local terms energy: -286.867948 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -79.454 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: 274 Temperature: 1.200000 Total energy: -1056.501756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.501756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.101756 (E_RNA) where: Base-Base interactions energy: -605.603 where: short stacking energy: -267.204 Base-Backbone interact. energy: 2.541 local terms energy: -304.039691 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -70.754 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -70.697 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -895.256730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.256730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.456730 (E_RNA) where: Base-Base interactions energy: -492.739 where: short stacking energy: -219.119 Base-Backbone interact. energy: -0.668 local terms energy: -256.050620 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -47.136 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -919.152594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.152594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.952594 (E_RNA) where: Base-Base interactions energy: -504.613 where: short stacking energy: -224.903 Base-Backbone interact. energy: -1.087 local terms energy: -262.252284 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -50.321 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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -874.271536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.271536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.871536 (E_RNA) where: Base-Base interactions energy: -485.734 where: short stacking energy: -209.717 Base-Backbone interact. energy: -0.916 local terms energy: -238.221679 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -57.509 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -41.643 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1325.758788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.758788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.558788 (E_RNA) where: Base-Base interactions energy: -800.866 where: short stacking energy: -340.959 Base-Backbone interact. energy: 2.252 local terms energy: -375.944194 where: bonds (distance) C4'-P energy: -75.807 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -91.664 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1334.888914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.888914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.488914 (E_RNA) where: Base-Base interactions energy: -814.170 where: short stacking energy: -351.245 Base-Backbone interact. energy: -2.629 local terms energy: -368.689121 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -77.424 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -106.885 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: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1275.198509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.198509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.798509 (E_RNA) where: Base-Base interactions energy: -770.962 where: short stacking energy: -333.535 Base-Backbone interact. energy: -1.446 local terms energy: -353.390401 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -65.409 flat angles C4'-P-C4' energy: -76.883 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -102.074 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1208.299531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.299531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.099531 (E_RNA) where: Base-Base interactions energy: -721.994 where: short stacking energy: -302.305 Base-Backbone interact. energy: -1.565 local terms energy: -333.540057 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -77.701 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -91.496 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1110.503474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.503474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.303474 (E_RNA) where: Base-Base interactions energy: -632.823 where: short stacking energy: -291.289 Base-Backbone interact. energy: 1.060 local terms energy: -327.541026 where: bonds (distance) C4'-P energy: -63.501 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -68.707 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -83.646 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1075.532757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.532757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.932757 (E_RNA) where: Base-Base interactions energy: -619.486 where: short stacking energy: -273.053 Base-Backbone interact. energy: -0.824 local terms energy: -307.622624 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -71.264 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: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1061.210263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.210263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.610263 (E_RNA) where: Base-Base interactions energy: -620.311 where: short stacking energy: -268.656 Base-Backbone interact. energy: 1.299 local terms energy: -294.598595 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -73.704 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -926.458112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.458112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.058112 (E_RNA) where: Base-Base interactions energy: -501.690 where: short stacking energy: -221.818 Base-Backbone interact. energy: -1.452 local terms energy: -273.915942 where: bonds (distance) C4'-P energy: -56.828 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -50.019 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -897.089161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.089161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.489161 (E_RNA) where: Base-Base interactions energy: -491.825 where: short stacking energy: -217.907 Base-Backbone interact. energy: -0.686 local terms energy: -256.978192 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -52.082 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: 275 Temperature: 1.350000 Total energy: -851.313430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.313430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.513430 (E_RNA) where: Base-Base interactions energy: -459.306 where: short stacking energy: -189.680 Base-Backbone interact. energy: 0.355 local terms energy: -246.563375 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -43.179 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1337.777147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.777147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.577147 (E_RNA) where: Base-Base interactions energy: -806.332 where: short stacking energy: -358.602 Base-Backbone interact. energy: -2.008 local terms energy: -378.237118 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -70.547 flat angles C4'-P-C4' energy: -77.382 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -109.501 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: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1302.437589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.437589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.237589 (E_RNA) where: Base-Base interactions energy: -774.537 where: short stacking energy: -349.553 Base-Backbone interact. energy: -0.135 local terms energy: -376.565673 where: bonds (distance) C4'-P energy: -69.498 bonds (distance) P-C4' energy: -75.314 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -52.240 tors. eta vs tors. theta energy: -104.796 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1301.584808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.584808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.184808 (E_RNA) where: Base-Base interactions energy: -779.531 where: short stacking energy: -328.476 Base-Backbone interact. energy: -1.932 local terms energy: -370.721841 where: bonds (distance) C4'-P energy: -67.535 bonds (distance) P-C4' energy: -71.039 flat angles C4'-P-C4' energy: -77.329 flat angles P-C4'-P energy: -54.754 tors. eta vs tors. theta energy: -100.065 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1225.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.841040 (E_RNA) where: Base-Base interactions energy: -741.710 where: short stacking energy: -317.927 Base-Backbone interact. energy: 0.717 local terms energy: -336.848197 where: bonds (distance) C4'-P energy: -70.629 bonds (distance) P-C4' energy: -61.515 flat angles C4'-P-C4' energy: -70.594 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -89.423 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1140.764421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.764421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.564421 (E_RNA) where: Base-Base interactions energy: -658.474 where: short stacking energy: -292.340 Base-Backbone interact. energy: -1.805 local terms energy: -329.285820 where: bonds (distance) C4'-P energy: -67.621 bonds (distance) P-C4' energy: -65.203 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -85.585 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: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1102.020118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.020118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.620118 (E_RNA) where: Base-Base interactions energy: -634.917 where: short stacking energy: -265.801 Base-Backbone interact. energy: 0.485 local terms energy: -318.188192 where: bonds (distance) C4'-P energy: -68.862 bonds (distance) P-C4' energy: -70.039 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -72.621 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1053.978243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.978243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.178243 (E_RNA) where: Base-Base interactions energy: -595.149 where: short stacking energy: -261.895 Base-Backbone interact. energy: 2.430 local terms energy: -315.459045 where: bonds (distance) C4'-P energy: -66.580 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -79.955 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -900.505867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.505867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.905867 (E_RNA) where: Base-Base interactions energy: -506.676 where: short stacking energy: -236.055 Base-Backbone interact. energy: -1.388 local terms energy: -244.842390 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -44.849 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -913.928240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.928240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.928240 (E_RNA) where: Base-Base interactions energy: -507.988 where: short stacking energy: -217.668 Base-Backbone interact. energy: -1.062 local terms energy: -260.878171 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -50.248 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -877.569025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.569025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.169025 (E_RNA) where: Base-Base interactions energy: -482.853 where: short stacking energy: -207.072 Base-Backbone interact. energy: 4.124 local terms energy: -249.440208 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -68.647 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -42.105 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1324.332762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.332762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.132762 (E_RNA) where: Base-Base interactions energy: -801.138 where: short stacking energy: -346.003 Base-Backbone interact. energy: -0.325 local terms energy: -371.669847 where: bonds (distance) C4'-P energy: -77.647 bonds (distance) P-C4' energy: -73.863 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -103.487 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1303.240947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.240947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.640947 (E_RNA) where: Base-Base interactions energy: -789.734 where: short stacking energy: -357.790 Base-Backbone interact. energy: -0.886 local terms energy: -365.021198 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -71.803 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -101.913 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1299.324593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.324593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.924593 (E_RNA) where: Base-Base interactions energy: -797.072 where: short stacking energy: -333.299 Base-Backbone interact. energy: -2.034 local terms energy: -350.819155 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -74.896 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -94.797 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1209.308809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.308809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.508809 (E_RNA) where: Base-Base interactions energy: -731.105 where: short stacking energy: -309.480 Base-Backbone interact. energy: -3.824 local terms energy: -328.579712 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -67.963 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -87.741 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1121.696654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.696654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.696654 (E_RNA) where: Base-Base interactions energy: -656.974 where: short stacking energy: -313.473 Base-Backbone interact. energy: -2.519 local terms energy: -318.203166 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -76.749 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -85.850 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1102.136826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.136826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.936826 (E_RNA) where: Base-Base interactions energy: -626.389 where: short stacking energy: -274.384 Base-Backbone interact. energy: -0.747 local terms energy: -323.800762 where: bonds (distance) C4'-P energy: -72.978 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -82.063 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1061.410963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.410963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.010963 (E_RNA) where: Base-Base interactions energy: -614.777 where: short stacking energy: -264.810 Base-Backbone interact. energy: 0.039 local terms energy: -297.273126 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -70.406 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -71.110 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -920.763218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.763218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.363218 (E_RNA) where: Base-Base interactions energy: -491.513 where: short stacking energy: -223.301 Base-Backbone interact. energy: 2.654 local terms energy: -282.504360 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -67.845 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -55.900 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -891.905390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.905390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.705390 (E_RNA) where: Base-Base interactions energy: -479.014 where: short stacking energy: -196.372 Base-Backbone interact. energy: -1.040 local terms energy: -260.651319 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -43.133 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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -856.137753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.137753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.137753 (E_RNA) where: Base-Base interactions energy: -470.520 where: short stacking energy: -206.929 Base-Backbone interact. energy: -0.965 local terms energy: -240.653099 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -26.089 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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1351.804284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.804284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.604284 (E_RNA) where: Base-Base interactions energy: -822.901 where: short stacking energy: -359.126 Base-Backbone interact. energy: 0.314 local terms energy: -378.016737 where: bonds (distance) C4'-P energy: -75.632 bonds (distance) P-C4' energy: -70.985 flat angles C4'-P-C4' energy: -77.591 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -101.854 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: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1304.972968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.972968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.772968 (E_RNA) where: Base-Base interactions energy: -779.928 where: short stacking energy: -331.510 Base-Backbone interact. energy: -1.175 local terms energy: -372.670296 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -77.684 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -56.511 tors. eta vs tors. theta energy: -97.247 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1290.208589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.208589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.008589 (E_RNA) where: Base-Base interactions energy: -787.372 where: short stacking energy: -326.907 Base-Backbone interact. energy: -2.291 local terms energy: -349.346135 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -49.990 tors. eta vs tors. theta energy: -93.110 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1220.061464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.061464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.861464 (E_RNA) where: Base-Base interactions energy: -722.301 where: short stacking energy: -304.065 Base-Backbone interact. energy: -0.042 local terms energy: -346.518135 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -94.178 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1104.663199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.663199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.663199 (E_RNA) where: Base-Base interactions energy: -644.924 where: short stacking energy: -293.928 Base-Backbone interact. energy: -0.156 local terms energy: -315.583127 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -67.415 flat angles C4'-P-C4' energy: -69.086 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -86.466 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1052.301083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.301083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.501083 (E_RNA) where: Base-Base interactions energy: -612.104 where: short stacking energy: -262.310 Base-Backbone interact. energy: 0.988 local terms energy: -295.384510 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -74.250 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: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1040.263968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.263968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.663968 (E_RNA) where: Base-Base interactions energy: -612.293 where: short stacking energy: -251.651 Base-Backbone interact. energy: -1.614 local terms energy: -278.757567 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -64.770 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -908.425682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.425682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.025682 (E_RNA) where: Base-Base interactions energy: -509.442 where: short stacking energy: -226.747 Base-Backbone interact. energy: -0.689 local terms energy: -257.894966 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -48.894 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -908.966187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.966187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.366187 (E_RNA) where: Base-Base interactions energy: -477.265 where: short stacking energy: -212.812 Base-Backbone interact. energy: -1.407 local terms energy: -282.693816 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -62.268 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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -895.096456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.096456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.696456 (E_RNA) where: Base-Base interactions energy: -491.730 where: short stacking energy: -218.943 Base-Backbone interact. energy: 1.595 local terms energy: -264.561055 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -63.916 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -54.037 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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1357.471788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.471788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.071788 (E_RNA) where: Base-Base interactions energy: -831.786 where: short stacking energy: -350.988 Base-Backbone interact. energy: -0.740 local terms energy: -375.545710 where: bonds (distance) C4'-P energy: -70.319 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -108.411 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1309.631117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.631117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.231117 (E_RNA) where: Base-Base interactions energy: -792.336 where: short stacking energy: -338.873 Base-Backbone interact. energy: 0.242 local terms energy: -368.136287 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -82.893 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -98.112 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: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1299.027066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.027066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.427066 (E_RNA) where: Base-Base interactions energy: -793.202 where: short stacking energy: -327.129 Base-Backbone interact. energy: -2.597 local terms energy: -355.627893 where: bonds (distance) C4'-P energy: -61.728 bonds (distance) P-C4' energy: -77.053 flat angles C4'-P-C4' energy: -72.999 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -102.187 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1227.550204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.550204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.350204 (E_RNA) where: Base-Base interactions energy: -734.450 where: short stacking energy: -311.789 Base-Backbone interact. energy: -2.633 local terms energy: -339.267407 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -73.323 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -50.073 tors. eta vs tors. theta energy: -92.385 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1128.057677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.057677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.257677 (E_RNA) where: Base-Base interactions energy: -652.590 where: short stacking energy: -286.851 Base-Backbone interact. energy: -1.411 local terms energy: -328.256278 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -71.186 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -82.815 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: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1040.803559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.803559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.603559 (E_RNA) where: Base-Base interactions energy: -591.315 where: short stacking energy: -256.079 Base-Backbone interact. energy: 0.439 local terms energy: -298.727215 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -71.509 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1027.679982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.679982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.079982 (E_RNA) where: Base-Base interactions energy: -608.674 where: short stacking energy: -269.038 Base-Backbone interact. energy: 1.928 local terms energy: -273.333554 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -66.406 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -68.374 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: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -945.090083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.090083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.090083 (E_RNA) where: Base-Base interactions energy: -514.480 where: short stacking energy: -213.918 Base-Backbone interact. energy: -1.038 local terms energy: -285.572558 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -65.054 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -48.552 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -902.492096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.492096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.492096 (E_RNA) where: Base-Base interactions energy: -494.913 where: short stacking energy: -207.514 Base-Backbone interact. energy: -0.263 local terms energy: -263.315372 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -48.233 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: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -871.609921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.609921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.409921 (E_RNA) where: Base-Base interactions energy: -472.835 where: short stacking energy: -216.378 Base-Backbone interact. energy: -0.406 local terms energy: -247.168692 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -47.924 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1360.103530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.103530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.703530 (E_RNA) where: Base-Base interactions energy: -843.631 where: short stacking energy: -345.614 Base-Backbone interact. energy: 0.862 local terms energy: -367.934197 where: bonds (distance) C4'-P energy: -74.118 bonds (distance) P-C4' energy: -69.079 flat angles C4'-P-C4' energy: -79.469 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -103.048 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1322.306678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.306678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.706678 (E_RNA) where: Base-Base interactions energy: -805.677 where: short stacking energy: -341.404 Base-Backbone interact. energy: -1.258 local terms energy: -367.772059 where: bonds (distance) C4'-P energy: -73.245 bonds (distance) P-C4' energy: -71.460 flat angles C4'-P-C4' energy: -66.495 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -102.929 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1265.234718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.234718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.034718 (E_RNA) where: Base-Base interactions energy: -772.367 where: short stacking energy: -331.235 Base-Backbone interact. energy: -0.437 local terms energy: -341.230811 where: bonds (distance) C4'-P energy: -69.133 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -96.116 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1270.155212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.155212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.155212 (E_RNA) where: Base-Base interactions energy: -775.095 where: short stacking energy: -322.153 Base-Backbone interact. energy: -0.505 local terms energy: -350.555391 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -102.352 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1085.951473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.951473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.351473 (E_RNA) where: Base-Base interactions energy: -642.444 where: short stacking energy: -254.388 Base-Backbone interact. energy: 1.227 local terms energy: -297.133735 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -71.482 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1049.812578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.812578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.412578 (E_RNA) where: Base-Base interactions energy: -595.992 where: short stacking energy: -277.077 Base-Backbone interact. energy: 3.355 local terms energy: -307.775746 where: bonds (distance) C4'-P energy: -56.056 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -63.127 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -69.525 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1046.835888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.835888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.235888 (E_RNA) where: Base-Base interactions energy: -601.960 where: short stacking energy: -239.718 Base-Backbone interact. energy: -1.834 local terms energy: -295.441857 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -66.011 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -948.219319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.219319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.819319 (E_RNA) where: Base-Base interactions energy: -528.604 where: short stacking energy: -236.483 Base-Backbone interact. energy: 0.533 local terms energy: -270.748093 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -65.024 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -57.985 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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -909.148445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.148445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.548445 (E_RNA) where: Base-Base interactions energy: -504.406 where: short stacking energy: -217.826 Base-Backbone interact. energy: 0.015 local terms energy: -257.157130 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -45.460 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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -886.682770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.682770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.282770 (E_RNA) where: Base-Base interactions energy: -484.647 where: short stacking energy: -203.328 Base-Backbone interact. energy: -1.199 local terms energy: -251.436856 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -54.421 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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1358.743563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.743563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.343563 (E_RNA) where: Base-Base interactions energy: -827.098 where: short stacking energy: -338.087 Base-Backbone interact. energy: -1.174 local terms energy: -381.071782 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -78.913 flat angles C4'-P-C4' energy: -83.454 flat angles P-C4'-P energy: -50.482 tors. eta vs tors. theta energy: -97.541 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1300.432873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.432873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.632873 (E_RNA) where: Base-Base interactions energy: -805.955 where: short stacking energy: -333.253 Base-Backbone interact. energy: -0.019 local terms energy: -348.658735 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -65.810 flat angles C4'-P-C4' energy: -74.419 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -94.113 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: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1258.274707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.274707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.874707 (E_RNA) where: Base-Base interactions energy: -760.397 where: short stacking energy: -326.473 Base-Backbone interact. energy: -1.112 local terms energy: -347.365690 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -67.715 flat angles C4'-P-C4' energy: -71.129 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -108.807 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1276.368708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.368708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.168708 (E_RNA) where: Base-Base interactions energy: -772.214 where: short stacking energy: -332.324 Base-Backbone interact. energy: -2.201 local terms energy: -350.754530 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -68.270 flat angles C4'-P-C4' energy: -72.760 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -101.599 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1118.749991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.749991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.549991 (E_RNA) where: Base-Base interactions energy: -674.349 where: short stacking energy: -296.684 Base-Backbone interact. energy: -0.455 local terms energy: -292.746311 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -87.052 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1090.114579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.114579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.514579 (E_RNA) where: Base-Base interactions energy: -639.944 where: short stacking energy: -277.877 Base-Backbone interact. energy: -0.736 local terms energy: -301.834991 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -74.998 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -71.417 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: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1012.737936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.737936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.337936 (E_RNA) where: Base-Base interactions energy: -567.756 where: short stacking energy: -250.308 Base-Backbone interact. energy: 1.195 local terms energy: -296.776681 where: bonds (distance) C4'-P energy: -58.709 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -66.377 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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -966.456288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.456288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.656288 (E_RNA) where: Base-Base interactions energy: -529.751 where: short stacking energy: -233.705 Base-Backbone interact. energy: -0.686 local terms energy: -290.218828 where: bonds (distance) C4'-P energy: -61.828 bonds (distance) P-C4' energy: -68.614 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -56.572 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -926.311761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.311761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.511761 (E_RNA) where: Base-Base interactions energy: -527.374 where: short stacking energy: -232.692 Base-Backbone interact. energy: -1.313 local terms energy: -251.825216 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -57.514 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: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -848.820067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.820067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.820067 (E_RNA) where: Base-Base interactions energy: -459.571 where: short stacking energy: -194.898 Base-Backbone interact. energy: -1.438 local terms energy: -243.811204 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -43.957 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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1365.646201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.646201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.246201 (E_RNA) where: Base-Base interactions energy: -852.015 where: short stacking energy: -361.553 Base-Backbone interact. energy: -0.141 local terms energy: -364.090161 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -80.278 flat angles P-C4'-P energy: -49.577 tors. eta vs tors. theta energy: -104.632 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1339.436813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.436813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.036813 (E_RNA) where: Base-Base interactions energy: -819.038 where: short stacking energy: -337.817 Base-Backbone interact. energy: -0.734 local terms energy: -370.264989 where: bonds (distance) C4'-P energy: -69.940 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -101.500 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: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1279.572346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.572346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.172346 (E_RNA) where: Base-Base interactions energy: -786.048 where: short stacking energy: -350.089 Base-Backbone interact. energy: -0.813 local terms energy: -343.310946 where: bonds (distance) C4'-P energy: -63.845 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -77.228 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -105.417 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: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1231.042584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.042584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.642584 (E_RNA) where: Base-Base interactions energy: -734.013 where: short stacking energy: -312.777 Base-Backbone interact. energy: -1.599 local terms energy: -346.030870 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -79.382 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -99.193 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1110.754358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.754358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.354358 (E_RNA) where: Base-Base interactions energy: -624.968 where: short stacking energy: -273.223 Base-Backbone interact. energy: -0.368 local terms energy: -336.018937 where: bonds (distance) C4'-P energy: -66.386 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -78.706 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -80.129 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1088.103849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.103849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.303849 (E_RNA) where: Base-Base interactions energy: -638.755 where: short stacking energy: -276.631 Base-Backbone interact. energy: -1.348 local terms energy: -302.201137 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -81.388 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -973.037210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.037210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.637210 (E_RNA) where: Base-Base interactions energy: -535.339 where: short stacking energy: -216.862 Base-Backbone interact. energy: -1.689 local terms energy: -286.609159 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -55.651 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -939.158261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.158261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.958261 (E_RNA) where: Base-Base interactions energy: -490.151 where: short stacking energy: -207.191 Base-Backbone interact. energy: -1.805 local terms energy: -296.002157 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -50.462 tors. eta vs tors. theta energy: -54.382 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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -950.528439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.528439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.128439 (E_RNA) where: Base-Base interactions energy: -529.677 where: short stacking energy: -229.804 Base-Backbone interact. energy: -0.920 local terms energy: -270.531530 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -63.189 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -841.115981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.115981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.715981 (E_RNA) where: Base-Base interactions energy: -454.028 where: short stacking energy: -180.599 Base-Backbone interact. energy: -0.705 local terms energy: -245.982704 where: bonds (distance) C4'-P energy: -62.275 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -36.775 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: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1354.648154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.648154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.848154 (E_RNA) where: Base-Base interactions energy: -845.678 where: short stacking energy: -349.518 Base-Backbone interact. energy: -1.692 local terms energy: -361.478053 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -49.316 tors. eta vs tors. theta energy: -109.070 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: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1327.539183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.539183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.339183 (E_RNA) where: Base-Base interactions energy: -825.793 where: short stacking energy: -349.028 Base-Backbone interact. energy: -0.091 local terms energy: -350.454505 where: bonds (distance) C4'-P energy: -66.132 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -108.089 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: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1264.108896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.108896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.508896 (E_RNA) where: Base-Base interactions energy: -753.946 where: short stacking energy: -326.840 Base-Backbone interact. energy: -0.837 local terms energy: -361.725709 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -75.529 flat angles C4'-P-C4' energy: -82.068 flat angles P-C4'-P energy: -49.001 tors. eta vs tors. theta energy: -100.122 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1260.708260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.708260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.108260 (E_RNA) where: Base-Base interactions energy: -776.156 where: short stacking energy: -324.697 Base-Backbone interact. energy: 4.052 local terms energy: -341.004697 where: bonds (distance) C4'-P energy: -64.667 bonds (distance) P-C4' energy: -66.689 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -102.728 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1094.604235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.604235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.204235 (E_RNA) where: Base-Base interactions energy: -643.417 where: short stacking energy: -282.522 Base-Backbone interact. energy: 0.523 local terms energy: -302.310296 where: bonds (distance) C4'-P energy: -64.560 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -70.519 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -71.872 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1076.706267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.706267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.706267 (E_RNA) where: Base-Base interactions energy: -624.582 where: short stacking energy: -274.214 Base-Backbone interact. energy: -2.379 local terms energy: -305.744701 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -76.396 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -992.939075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.939075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.939075 (E_RNA) where: Base-Base interactions energy: -578.400 where: short stacking energy: -254.053 Base-Backbone interact. energy: -0.587 local terms energy: -269.951892 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -53.738 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: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -938.791386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.791386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.191386 (E_RNA) where: Base-Base interactions energy: -521.255 where: short stacking energy: -229.718 Base-Backbone interact. energy: -0.312 local terms energy: -269.624039 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -57.686 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -926.888030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.088030 (E_RNA) where: Base-Base interactions energy: -499.999 where: short stacking energy: -208.673 Base-Backbone interact. energy: -0.819 local terms energy: -280.270753 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -64.205 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -863.750781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.750781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.950781 (E_RNA) where: Base-Base interactions energy: -476.179 where: short stacking energy: -193.160 Base-Backbone interact. energy: -1.392 local terms energy: -240.379383 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -42.333 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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1365.741939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.741939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.541939 (E_RNA) where: Base-Base interactions energy: -830.257 where: short stacking energy: -339.140 Base-Backbone interact. energy: -0.384 local terms energy: -383.900846 where: bonds (distance) C4'-P energy: -57.695 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -111.443 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: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1353.505145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.505145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.105145 (E_RNA) where: Base-Base interactions energy: -828.442 where: short stacking energy: -353.241 Base-Backbone interact. energy: -0.953 local terms energy: -374.710551 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -73.492 flat angles P-C4'-P energy: -50.069 tors. eta vs tors. theta energy: -110.337 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: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1268.227358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.227358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.827358 (E_RNA) where: Base-Base interactions energy: -772.716 where: short stacking energy: -323.477 Base-Backbone interact. energy: -1.092 local terms energy: -345.019826 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -76.176 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -101.845 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1253.110134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.110134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.710134 (E_RNA) where: Base-Base interactions energy: -754.846 where: short stacking energy: -330.703 Base-Backbone interact. energy: -0.990 local terms energy: -347.873673 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -69.343 flat angles P-C4'-P energy: -54.854 tors. eta vs tors. theta energy: -94.189 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1124.335291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.335291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.335291 (E_RNA) where: Base-Base interactions energy: -665.499 where: short stacking energy: -301.439 Base-Backbone interact. energy: -0.763 local terms energy: -314.074062 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -84.615 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: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1076.115946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.115946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.315946 (E_RNA) where: Base-Base interactions energy: -615.757 where: short stacking energy: -283.686 Base-Backbone interact. energy: -0.485 local terms energy: -314.074599 where: bonds (distance) C4'-P energy: -61.958 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -78.798 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1021.678856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.678856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.078856 (E_RNA) where: Base-Base interactions energy: -584.514 where: short stacking energy: -260.447 Base-Backbone interact. energy: -0.167 local terms energy: -289.398336 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -70.414 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: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -960.297291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.297291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.097291 (E_RNA) where: Base-Base interactions energy: -539.103 where: short stacking energy: -235.575 Base-Backbone interact. energy: 0.598 local terms energy: -270.592374 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -70.408 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -59.210 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -915.675206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.675206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.875206 (E_RNA) where: Base-Base interactions energy: -512.423 where: short stacking energy: -217.154 Base-Backbone interact. energy: 1.572 local terms energy: -259.024660 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -57.970 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -876.478949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.478949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.678949 (E_RNA) where: Base-Base interactions energy: -497.974 where: short stacking energy: -211.533 Base-Backbone interact. energy: -2.274 local terms energy: -230.430171 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -43.286 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1344.961899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.961899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.561899 (E_RNA) where: Base-Base interactions energy: -837.627 where: short stacking energy: -348.327 Base-Backbone interact. energy: -0.780 local terms energy: -357.155406 where: bonds (distance) C4'-P energy: -62.057 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -72.972 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -111.602 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1288.027341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.027341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.827341 (E_RNA) where: Base-Base interactions energy: -806.786 where: short stacking energy: -338.118 Base-Backbone interact. energy: 4.251 local terms energy: -343.292425 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -68.456 flat angles C4'-P-C4' energy: -68.757 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -97.892 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1269.395531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.395531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.795531 (E_RNA) where: Base-Base interactions energy: -761.584 where: short stacking energy: -334.525 Base-Backbone interact. energy: -0.722 local terms energy: -359.489502 where: bonds (distance) C4'-P energy: -67.315 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -74.263 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -95.056 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1260.069442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.069442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.469442 (E_RNA) where: Base-Base interactions energy: -764.130 where: short stacking energy: -327.380 Base-Backbone interact. energy: -0.960 local terms energy: -347.378740 where: bonds (distance) C4'-P energy: -67.817 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -98.623 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: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1103.864420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.864420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.264420 (E_RNA) where: Base-Base interactions energy: -630.630 where: short stacking energy: -297.456 Base-Backbone interact. energy: -1.569 local terms energy: -324.065259 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -68.986 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -47.904 tors. eta vs tors. theta energy: -82.492 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1077.832944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.832944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.432944 (E_RNA) where: Base-Base interactions energy: -625.614 where: short stacking energy: -264.136 Base-Backbone interact. energy: -0.852 local terms energy: -301.967383 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -77.406 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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1027.460608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.460608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.060608 (E_RNA) where: Base-Base interactions energy: -590.285 where: short stacking energy: -244.334 Base-Backbone interact. energy: -0.759 local terms energy: -287.016775 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -61.712 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: 285 Temperature: 1.250000 Total energy: -943.302207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.302207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.902207 (E_RNA) where: Base-Base interactions energy: -520.310 where: short stacking energy: -240.358 Base-Backbone interact. energy: 0.184 local terms energy: -273.776246 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -51.197 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -913.177691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.177691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.577691 (E_RNA) where: Base-Base interactions energy: -506.049 where: short stacking energy: -218.149 Base-Backbone interact. energy: -1.112 local terms energy: -258.416420 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -52.636 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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -867.204428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.204428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.804428 (E_RNA) where: Base-Base interactions energy: -463.060 where: short stacking energy: -197.492 Base-Backbone interact. energy: -0.675 local terms energy: -254.069821 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -65.684 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -46.677 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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1357.268905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.268905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.068905 (E_RNA) where: Base-Base interactions energy: -818.532 where: short stacking energy: -339.453 Base-Backbone interact. energy: -0.040 local terms energy: -387.496317 where: bonds (distance) C4'-P energy: -70.452 bonds (distance) P-C4' energy: -74.713 flat angles C4'-P-C4' energy: -78.864 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -108.928 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: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1317.662427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.662427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.462427 (E_RNA) where: Base-Base interactions energy: -804.687 where: short stacking energy: -358.679 Base-Backbone interact. energy: 1.289 local terms energy: -363.064380 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -64.494 flat angles C4'-P-C4' energy: -78.440 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -108.185 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: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1299.498373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.498373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.298373 (E_RNA) where: Base-Base interactions energy: -795.502 where: short stacking energy: -336.681 Base-Backbone interact. energy: -2.217 local terms energy: -350.579015 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -69.626 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -96.428 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: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1241.070017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.070017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.070017 (E_RNA) where: Base-Base interactions energy: -730.886 where: short stacking energy: -301.930 Base-Backbone interact. energy: -1.426 local terms energy: -364.757651 where: bonds (distance) C4'-P energy: -69.734 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -75.139 flat angles P-C4'-P energy: -53.805 tors. eta vs tors. theta energy: -100.680 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: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1141.753625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.753625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.553625 (E_RNA) where: Base-Base interactions energy: -656.175 where: short stacking energy: -302.539 Base-Backbone interact. energy: 4.327 local terms energy: -338.705915 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -92.779 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1078.511173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.511173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.111173 (E_RNA) where: Base-Base interactions energy: -638.880 where: short stacking energy: -279.311 Base-Backbone interact. energy: -0.412 local terms energy: -298.819554 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -70.195 flat angles P-C4'-P energy: -48.804 tors. eta vs tors. theta energy: -76.783 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1039.572472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.572472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.972472 (E_RNA) where: Base-Base interactions energy: -613.908 where: short stacking energy: -265.516 Base-Backbone interact. energy: 0.611 local terms energy: -278.675625 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -67.054 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -68.953 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: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -949.676846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.676846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.876846 (E_RNA) where: Base-Base interactions energy: -533.998 where: short stacking energy: -244.375 Base-Backbone interact. energy: -1.158 local terms energy: -268.721038 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -62.156 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -934.573818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.573818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.973818 (E_RNA) where: Base-Base interactions energy: -516.817 where: short stacking energy: -214.338 Base-Backbone interact. energy: -1.477 local terms energy: -268.680583 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -61.201 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -872.186435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.186435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.186435 (E_RNA) where: Base-Base interactions energy: -460.947 where: short stacking energy: -203.304 Base-Backbone interact. energy: -0.700 local terms energy: -266.538962 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -47.304 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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1355.930391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.930391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.530391 (E_RNA) where: Base-Base interactions energy: -817.051 where: short stacking energy: -343.937 Base-Backbone interact. energy: -0.997 local terms energy: -388.482495 where: bonds (distance) C4'-P energy: -75.264 bonds (distance) P-C4' energy: -76.892 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -105.764 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: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1321.043813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.043813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.443813 (E_RNA) where: Base-Base interactions energy: -804.620 where: short stacking energy: -346.452 Base-Backbone interact. energy: 0.122 local terms energy: -368.945987 where: bonds (distance) C4'-P energy: -72.994 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -55.789 tors. eta vs tors. theta energy: -103.876 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: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1272.026004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.026004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.426004 (E_RNA) where: Base-Base interactions energy: -782.009 where: short stacking energy: -321.332 Base-Backbone interact. energy: -0.165 local terms energy: -342.252118 where: bonds (distance) C4'-P energy: -69.790 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -93.341 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: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1245.911273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.911273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.711273 (E_RNA) where: Base-Base interactions energy: -766.666 where: short stacking energy: -321.716 Base-Backbone interact. energy: -1.921 local terms energy: -326.124268 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -68.848 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -93.194 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: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1102.336233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.336233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.736233 (E_RNA) where: Base-Base interactions energy: -644.955 where: short stacking energy: -281.460 Base-Backbone interact. energy: 0.659 local terms energy: -310.439381 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -80.850 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: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1050.233720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.233720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.233720 (E_RNA) where: Base-Base interactions energy: -605.602 where: short stacking energy: -237.019 Base-Backbone interact. energy: 2.180 local terms energy: -302.811354 where: bonds (distance) C4'-P energy: -70.737 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -62.221 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1066.572532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.572532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.972532 (E_RNA) where: Base-Base interactions energy: -611.910 where: short stacking energy: -259.119 Base-Backbone interact. energy: -0.761 local terms energy: -306.301525 where: bonds (distance) C4'-P energy: -69.009 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -64.579 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -924.525510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.525510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.925510 (E_RNA) where: Base-Base interactions energy: -506.145 where: short stacking energy: -222.673 Base-Backbone interact. energy: -0.279 local terms energy: -270.501606 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -48.650 tors. eta vs tors. theta energy: -52.965 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -892.549898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.549898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.349898 (E_RNA) where: Base-Base interactions energy: -482.987 where: short stacking energy: -216.959 Base-Backbone interact. energy: 1.229 local terms energy: -259.590940 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -45.437 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: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -865.141862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.141862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.341862 (E_RNA) where: Base-Base interactions energy: -455.755 where: short stacking energy: -187.531 Base-Backbone interact. energy: 0.928 local terms energy: -264.514981 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -48.385 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: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1343.272849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.272849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.072849 (E_RNA) where: Base-Base interactions energy: -839.590 where: short stacking energy: -351.896 Base-Backbone interact. energy: 0.896 local terms energy: -353.379130 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -74.560 flat angles P-C4'-P energy: -57.103 tors. eta vs tors. theta energy: -99.549 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: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1333.928970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.928970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.728970 (E_RNA) where: Base-Base interactions energy: -825.216 where: short stacking energy: -342.422 Base-Backbone interact. energy: -1.132 local terms energy: -356.380411 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -82.939 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -102.980 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1266.502772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.502772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.102772 (E_RNA) where: Base-Base interactions energy: -778.074 where: short stacking energy: -311.274 Base-Backbone interact. energy: -0.511 local terms energy: -338.517523 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -70.994 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -93.351 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1209.333873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.333873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.933873 (E_RNA) where: Base-Base interactions energy: -722.905 where: short stacking energy: -320.201 Base-Backbone interact. energy: -1.744 local terms energy: -335.284869 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -69.603 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -92.336 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: 288 Temperature: 1.100000 Total energy: -1106.812620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.812620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.212620 (E_RNA) where: Base-Base interactions energy: -632.601 where: short stacking energy: -272.070 Base-Backbone interact. energy: -1.921 local terms energy: -324.690329 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -65.835 flat angles C4'-P-C4' energy: -67.948 flat angles P-C4'-P energy: -50.622 tors. eta vs tors. theta energy: -79.722 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1064.539486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.539486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.339486 (E_RNA) where: Base-Base interactions energy: -625.537 where: short stacking energy: -281.065 Base-Backbone interact. energy: -0.590 local terms energy: -287.213007 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -74.857 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1057.157505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.157505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.557505 (E_RNA) where: Base-Base interactions energy: -612.926 where: short stacking energy: -262.124 Base-Backbone interact. energy: -1.244 local terms energy: -295.387704 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -65.517 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: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -943.678354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.678354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.878354 (E_RNA) where: Base-Base interactions energy: -504.117 where: short stacking energy: -232.784 Base-Backbone interact. energy: 0.138 local terms energy: -293.898901 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -58.823 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: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -928.305146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.305146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.905146 (E_RNA) where: Base-Base interactions energy: -515.895 where: short stacking energy: -227.576 Base-Backbone interact. energy: -0.594 local terms energy: -262.416407 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -58.561 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: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -853.426661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.426661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.426661 (E_RNA) where: Base-Base interactions energy: -482.993 where: short stacking energy: -211.024 Base-Backbone interact. energy: -0.741 local terms energy: -225.693216 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -29.015 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: 289 Temperature: 0.900000 Total energy: -1379.817500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.817500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.217500 (E_RNA) where: Base-Base interactions energy: -852.101 where: short stacking energy: -373.111 Base-Backbone interact. energy: -0.602 local terms energy: -379.514776 where: bonds (distance) C4'-P energy: -67.380 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -111.272 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: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1347.742460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.742460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.342460 (E_RNA) where: Base-Base interactions energy: -833.995 where: short stacking energy: -340.085 Base-Backbone interact. energy: 2.828 local terms energy: -367.175205 where: bonds (distance) C4'-P energy: -66.363 bonds (distance) P-C4' energy: -73.390 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -101.462 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1258.509762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.509762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.109762 (E_RNA) where: Base-Base interactions energy: -762.856 where: short stacking energy: -324.470 Base-Backbone interact. energy: -0.733 local terms energy: -345.520545 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -102.779 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1217.254567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.254567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.054567 (E_RNA) where: Base-Base interactions energy: -720.128 where: short stacking energy: -311.214 Base-Backbone interact. energy: -0.576 local terms energy: -345.349767 where: bonds (distance) C4'-P energy: -71.536 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -67.068 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -97.351 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1088.903477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.903477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.303477 (E_RNA) where: Base-Base interactions energy: -610.950 where: short stacking energy: -267.009 Base-Backbone interact. energy: -1.788 local terms energy: -328.564967 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -68.729 flat angles C4'-P-C4' energy: -67.389 flat angles P-C4'-P energy: -55.705 tors. eta vs tors. theta energy: -74.399 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: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1066.115797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.115797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.315797 (E_RNA) where: Base-Base interactions energy: -609.857 where: short stacking energy: -263.969 Base-Backbone interact. energy: -1.893 local terms energy: -308.565289 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -63.356 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -69.806 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1045.893364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.893364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.893364 (E_RNA) where: Base-Base interactions energy: -603.183 where: short stacking energy: -261.858 Base-Backbone interact. energy: -0.854 local terms energy: -297.856190 where: bonds (distance) C4'-P energy: -60.146 bonds (distance) P-C4' energy: -71.374 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -64.328 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -954.615382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.615382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.415382 (E_RNA) where: Base-Base interactions energy: -533.527 where: short stacking energy: -227.906 Base-Backbone interact. energy: 6.385 local terms energy: -276.274164 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -58.469 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -918.483855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.483855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.083855 (E_RNA) where: Base-Base interactions energy: -506.003 where: short stacking energy: -210.794 Base-Backbone interact. energy: -0.613 local terms energy: -262.467310 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -57.647 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: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -840.131638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.131638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.531638 (E_RNA) where: Base-Base interactions energy: -447.509 where: short stacking energy: -185.299 Base-Backbone interact. energy: 2.146 local terms energy: -247.167928 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -44.209 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: 290 Temperature: 0.900000 Total energy: -1392.870045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.870045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.470045 (E_RNA) where: Base-Base interactions energy: -847.964 where: short stacking energy: -364.032 Base-Backbone interact. energy: -0.901 local terms energy: -394.604917 where: bonds (distance) C4'-P energy: -77.518 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -83.699 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -110.372 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1334.146142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.146142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.746142 (E_RNA) where: Base-Base interactions energy: -813.664 where: short stacking energy: -343.155 Base-Backbone interact. energy: -3.144 local terms energy: -367.938072 where: bonds (distance) C4'-P energy: -72.345 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -72.249 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -105.614 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1278.849537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.849537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.449537 (E_RNA) where: Base-Base interactions energy: -765.131 where: short stacking energy: -324.421 Base-Backbone interact. energy: -1.045 local terms energy: -363.273528 where: bonds (distance) C4'-P energy: -75.667 bonds (distance) P-C4' energy: -72.756 flat angles C4'-P-C4' energy: -74.197 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -91.423 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: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1241.134944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.134944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.334944 (E_RNA) where: Base-Base interactions energy: -743.712 where: short stacking energy: -317.361 Base-Backbone interact. energy: -0.996 local terms energy: -350.627298 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -98.871 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1128.523651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.523651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.123651 (E_RNA) where: Base-Base interactions energy: -642.408 where: short stacking energy: -283.286 Base-Backbone interact. energy: -0.704 local terms energy: -336.011104 where: bonds (distance) C4'-P energy: -69.009 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -51.628 tors. eta vs tors. theta energy: -77.447 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: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1036.463117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.463117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.263117 (E_RNA) where: Base-Base interactions energy: -581.570 where: short stacking energy: -259.222 Base-Backbone interact. energy: -1.284 local terms energy: -302.409502 where: bonds (distance) C4'-P energy: -58.692 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -73.110 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -65.666 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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1025.269642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.269642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.069642 (E_RNA) where: Base-Base interactions energy: -619.823 where: short stacking energy: -252.908 Base-Backbone interact. energy: 1.699 local terms energy: -255.945765 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -70.695 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: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -937.944938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.944938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.144938 (E_RNA) where: Base-Base interactions energy: -516.092 where: short stacking energy: -241.737 Base-Backbone interact. energy: 0.138 local terms energy: -276.190566 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -59.628 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -897.754024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.754024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.954024 (E_RNA) where: Base-Base interactions energy: -468.717 where: short stacking energy: -214.455 Base-Backbone interact. energy: -0.850 local terms energy: -282.386445 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -70.389 flat angles C4'-P-C4' energy: -67.544 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -49.567 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: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -852.363389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.363389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.563389 (E_RNA) where: Base-Base interactions energy: -468.442 where: short stacking energy: -215.772 Base-Backbone interact. energy: 1.397 local terms energy: -239.518323 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -54.725 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1368.409259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.409259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.009259 (E_RNA) where: Base-Base interactions energy: -852.011 where: short stacking energy: -360.833 Base-Backbone interact. energy: -1.497 local terms energy: -365.501919 where: bonds (distance) C4'-P energy: -62.110 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -56.819 tors. eta vs tors. theta energy: -105.515 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1350.330570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.330570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.130570 (E_RNA) where: Base-Base interactions energy: -822.966 where: short stacking energy: -351.617 Base-Backbone interact. energy: -1.682 local terms energy: -374.481960 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -85.155 flat angles P-C4'-P energy: -55.942 tors. eta vs tors. theta energy: -108.835 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1272.098685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.098685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.698685 (E_RNA) where: Base-Base interactions energy: -780.137 where: short stacking energy: -328.408 Base-Backbone interact. energy: -0.570 local terms energy: -341.992173 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -68.643 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -94.684 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1259.505571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.505571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.905571 (E_RNA) where: Base-Base interactions energy: -773.872 where: short stacking energy: -322.670 Base-Backbone interact. energy: -0.546 local terms energy: -337.488406 where: bonds (distance) C4'-P energy: -62.167 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -77.383 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -98.361 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: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1151.858361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.858361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.458361 (E_RNA) where: Base-Base interactions energy: -688.326 where: short stacking energy: -290.712 Base-Backbone interact. energy: 3.867 local terms energy: -317.999786 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -80.609 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: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1052.658083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.658083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.258083 (E_RNA) where: Base-Base interactions energy: -606.472 where: short stacking energy: -252.165 Base-Backbone interact. energy: 0.362 local terms energy: -297.147436 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -73.969 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -63.704 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1021.621931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.621931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.421931 (E_RNA) where: Base-Base interactions energy: -571.480 where: short stacking energy: -237.394 Base-Backbone interact. energy: -1.400 local terms energy: -297.542367 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -68.806 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -66.833 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -945.911578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.911578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.511578 (E_RNA) where: Base-Base interactions energy: -535.056 where: short stacking energy: -229.611 Base-Backbone interact. energy: -1.064 local terms energy: -269.392364 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -57.394 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -890.230089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.230089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.630089 (E_RNA) where: Base-Base interactions energy: -495.187 where: short stacking energy: -208.321 Base-Backbone interact. energy: 1.570 local terms energy: -249.013710 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -47.321 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: 291 Temperature: 1.350000 Total energy: -845.997179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.997179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.597179 (E_RNA) where: Base-Base interactions energy: -467.315 where: short stacking energy: -200.469 Base-Backbone interact. energy: -0.089 local terms energy: -229.193161 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -39.825 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: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1372.105175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.105175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.905175 (E_RNA) where: Base-Base interactions energy: -848.935 where: short stacking energy: -356.124 Base-Backbone interact. energy: -2.065 local terms energy: -369.905094 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -66.438 flat angles C4'-P-C4' energy: -80.437 flat angles P-C4'-P energy: -49.201 tors. eta vs tors. theta energy: -107.566 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: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1340.453006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.453006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.053006 (E_RNA) where: Base-Base interactions energy: -830.257 where: short stacking energy: -344.034 Base-Backbone interact. energy: -1.436 local terms energy: -359.360613 where: bonds (distance) C4'-P energy: -69.329 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -58.483 tors. eta vs tors. theta energy: -109.007 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: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1288.795203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.795203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.195203 (E_RNA) where: Base-Base interactions energy: -791.028 where: short stacking energy: -332.291 Base-Backbone interact. energy: 0.614 local terms energy: -350.781528 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -65.270 flat angles C4'-P-C4' energy: -75.150 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -101.393 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1218.982560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.982560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.382560 (E_RNA) where: Base-Base interactions energy: -731.434 where: short stacking energy: -307.333 Base-Backbone interact. energy: -2.100 local terms energy: -337.847897 where: bonds (distance) C4'-P energy: -69.683 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -50.826 tors. eta vs tors. theta energy: -81.042 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1131.321441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.321441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.721441 (E_RNA) where: Base-Base interactions energy: -640.302 where: short stacking energy: -262.956 Base-Backbone interact. energy: -1.352 local terms energy: -342.067176 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -54.605 tors. eta vs tors. theta energy: -82.711 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1079.151074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.151074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.751074 (E_RNA) where: Base-Base interactions energy: -621.879 where: short stacking energy: -272.020 Base-Backbone interact. energy: 2.431 local terms energy: -310.303272 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -70.753 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -72.389 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -947.959160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.959160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.559160 (E_RNA) where: Base-Base interactions energy: -501.014 where: short stacking energy: -232.170 Base-Backbone interact. energy: 2.070 local terms energy: -299.615132 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -62.830 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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -986.857701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.057701 (E_RNA) where: Base-Base interactions energy: -551.544 where: short stacking energy: -240.849 Base-Backbone interact. energy: 0.017 local terms energy: -289.530271 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -66.404 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -887.585556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.585556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.785556 (E_RNA) where: Base-Base interactions energy: -482.188 where: short stacking energy: -202.874 Base-Backbone interact. energy: -1.556 local terms energy: -258.042213 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -47.160 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -870.842867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.842867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.242867 (E_RNA) where: Base-Base interactions energy: -473.503 where: short stacking energy: -203.629 Base-Backbone interact. energy: -2.888 local terms energy: -246.852502 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -38.589 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: 293 Temperature: 0.900000 Total energy: -1374.885120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.885120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.485120 (E_RNA) where: Base-Base interactions energy: -841.497 where: short stacking energy: -354.941 Base-Backbone interact. energy: 0.773 local terms energy: -384.761334 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -75.368 flat angles C4'-P-C4' energy: -83.846 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -111.835 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1342.565942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.565942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.165942 (E_RNA) where: Base-Base interactions energy: -813.447 where: short stacking energy: -345.254 Base-Backbone interact. energy: -1.040 local terms energy: -378.679615 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -72.740 flat angles C4'-P-C4' energy: -72.619 flat angles P-C4'-P energy: -62.323 tors. eta vs tors. theta energy: -103.103 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1289.971409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.971409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.771409 (E_RNA) where: Base-Base interactions energy: -782.306 where: short stacking energy: -339.562 Base-Backbone interact. energy: -2.333 local terms energy: -354.132364 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -77.342 flat angles P-C4'-P energy: -49.798 tors. eta vs tors. theta energy: -111.375 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: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1211.793294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.793294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.393294 (E_RNA) where: Base-Base interactions energy: -741.647 where: short stacking energy: -311.309 Base-Backbone interact. energy: 3.660 local terms energy: -324.405787 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -83.173 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: 293 Temperature: 1.100000 Total energy: -1117.140607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.140607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.740607 (E_RNA) where: Base-Base interactions energy: -652.887 where: short stacking energy: -276.125 Base-Backbone interact. energy: -0.980 local terms energy: -313.873679 where: bonds (distance) C4'-P energy: -67.496 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -77.058 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1087.874989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.874989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.274989 (E_RNA) where: Base-Base interactions energy: -644.502 where: short stacking energy: -281.227 Base-Backbone interact. energy: -1.478 local terms energy: -294.294413 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -80.120 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1012.224762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.224762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.224762 (E_RNA) where: Base-Base interactions energy: -567.821 where: short stacking energy: -255.286 Base-Backbone interact. energy: 0.943 local terms energy: -301.346574 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -71.300 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -940.607357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.607357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.807357 (E_RNA) where: Base-Base interactions energy: -534.101 where: short stacking energy: -226.839 Base-Backbone interact. energy: -0.309 local terms energy: -260.397193 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -47.381 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -984.599832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.599832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.399832 (E_RNA) where: Base-Base interactions energy: -570.021 where: short stacking energy: -229.896 Base-Backbone interact. energy: -0.911 local terms energy: -262.467467 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -66.961 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -50.917 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: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -886.184048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.184048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.784048 (E_RNA) where: Base-Base interactions energy: -483.221 where: short stacking energy: -209.471 Base-Backbone interact. energy: 0.074 local terms energy: -253.637142 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -55.255 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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1371.368558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.368558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.768558 (E_RNA) where: Base-Base interactions energy: -855.709 where: short stacking energy: -364.982 Base-Backbone interact. energy: 0.940 local terms energy: -368.998932 where: bonds (distance) C4'-P energy: -71.366 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -74.533 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -107.003 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1358.532948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.532948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.132948 (E_RNA) where: Base-Base interactions energy: -830.721 where: short stacking energy: -371.145 Base-Backbone interact. energy: -0.762 local terms energy: -377.650370 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -65.468 flat angles C4'-P-C4' energy: -84.721 flat angles P-C4'-P energy: -58.525 tors. eta vs tors. theta energy: -108.971 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1300.983762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.983762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.783762 (E_RNA) where: Base-Base interactions energy: -792.940 where: short stacking energy: -335.707 Base-Backbone interact. energy: -1.841 local terms energy: -355.002147 where: bonds (distance) C4'-P energy: -67.937 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -104.383 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1223.747267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.747267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.147267 (E_RNA) where: Base-Base interactions energy: -738.015 where: short stacking energy: -303.109 Base-Backbone interact. energy: -0.675 local terms energy: -337.457622 where: bonds (distance) C4'-P energy: -64.018 bonds (distance) P-C4' energy: -72.427 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -85.191 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1144.536124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.536124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.136124 (E_RNA) where: Base-Base interactions energy: -660.523 where: short stacking energy: -289.605 Base-Backbone interact. energy: -1.176 local terms energy: -333.437578 where: bonds (distance) C4'-P energy: -67.261 bonds (distance) P-C4' energy: -69.171 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -80.913 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1086.473451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.073451 (E_RNA) where: Base-Base interactions energy: -632.311 where: short stacking energy: -283.569 Base-Backbone interact. energy: -1.435 local terms energy: -303.327727 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -75.619 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -951.341020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.341020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.541020 (E_RNA) where: Base-Base interactions energy: -537.480 where: short stacking energy: -232.492 Base-Backbone interact. energy: -0.556 local terms energy: -267.504913 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -65.550 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -971.990242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.990242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.990242 (E_RNA) where: Base-Base interactions energy: -545.362 where: short stacking energy: -246.455 Base-Backbone interact. energy: -0.776 local terms energy: -281.851452 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -66.416 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: 294 Temperature: 1.300000 Total energy: -954.502254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.502254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.302254 (E_RNA) where: Base-Base interactions energy: -535.244 where: short stacking energy: -218.306 Base-Backbone interact. energy: 0.569 local terms energy: -277.627295 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -56.944 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -882.536820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.536820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.536820 (E_RNA) where: Base-Base interactions energy: -498.292 where: short stacking energy: -202.694 Base-Backbone interact. energy: -0.942 local terms energy: -239.302953 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -42.863 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: 295 Temperature: 0.900000 Total energy: -1353.225028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.225028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.025028 (E_RNA) where: Base-Base interactions energy: -843.008 where: short stacking energy: -354.386 Base-Backbone interact. energy: -1.167 local terms energy: -357.850293 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -72.369 flat angles C4'-P-C4' energy: -77.956 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -104.557 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: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1353.473725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.473725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.073725 (E_RNA) where: Base-Base interactions energy: -828.928 where: short stacking energy: -345.123 Base-Backbone interact. energy: -1.078 local terms energy: -374.068074 where: bonds (distance) C4'-P energy: -76.884 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -75.655 flat angles P-C4'-P energy: -50.658 tors. eta vs tors. theta energy: -111.414 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1308.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.671067 (E_RNA) where: Base-Base interactions energy: -805.340 where: short stacking energy: -335.596 Base-Backbone interact. energy: -1.381 local terms energy: -351.950718 where: bonds (distance) C4'-P energy: -67.470 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -77.887 flat angles P-C4'-P energy: -52.108 tors. eta vs tors. theta energy: -102.625 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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1255.404849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.404849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.004849 (E_RNA) where: Base-Base interactions energy: -751.245 where: short stacking energy: -338.806 Base-Backbone interact. energy: -0.554 local terms energy: -354.205584 where: bonds (distance) C4'-P energy: -66.145 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -75.110 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -96.333 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1147.426740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.426740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.226740 (E_RNA) where: Base-Base interactions energy: -678.825 where: short stacking energy: -283.902 Base-Backbone interact. energy: 0.814 local terms energy: -318.215447 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -49.665 tors. eta vs tors. theta energy: -90.531 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1075.616912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.616912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.216912 (E_RNA) where: Base-Base interactions energy: -616.833 where: short stacking energy: -267.432 Base-Backbone interact. energy: 0.311 local terms energy: -309.695475 where: bonds (distance) C4'-P energy: -65.048 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -70.628 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -73.504 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: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1021.706434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.706434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.306434 (E_RNA) where: Base-Base interactions energy: -605.350 where: short stacking energy: -265.589 Base-Backbone interact. energy: 4.027 local terms energy: -270.983276 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -67.780 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -971.642901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.642901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.042901 (E_RNA) where: Base-Base interactions energy: -572.474 where: short stacking energy: -245.782 Base-Backbone interact. energy: -1.084 local terms energy: -250.484597 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -52.988 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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -961.858147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.858147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.858147 (E_RNA) where: Base-Base interactions energy: -543.574 where: short stacking energy: -230.586 Base-Backbone interact. energy: -0.820 local terms energy: -273.464174 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -64.880 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -876.014137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.014137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.414137 (E_RNA) where: Base-Base interactions energy: -453.337 where: short stacking energy: -222.054 Base-Backbone interact. energy: -0.867 local terms energy: -274.210515 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -51.907 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: 296 Temperature: 0.900000 Total energy: -1359.113209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.113209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.913209 (E_RNA) where: Base-Base interactions energy: -827.750 where: short stacking energy: -364.134 Base-Backbone interact. energy: -1.410 local terms energy: -378.753082 where: bonds (distance) C4'-P energy: -69.902 bonds (distance) P-C4' energy: -63.960 flat angles C4'-P-C4' energy: -78.068 flat angles P-C4'-P energy: -58.037 tors. eta vs tors. theta energy: -108.787 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1351.618075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.618075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.418075 (E_RNA) where: Base-Base interactions energy: -825.738 where: short stacking energy: -371.148 Base-Backbone interact. energy: -2.336 local terms energy: -372.344144 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -81.119 flat angles P-C4'-P energy: -57.854 tors. eta vs tors. theta energy: -111.258 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: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1315.005869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.005869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.405869 (E_RNA) where: Base-Base interactions energy: -791.747 where: short stacking energy: -352.706 Base-Backbone interact. energy: 1.220 local terms energy: -376.878961 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -77.282 flat angles C4'-P-C4' energy: -77.818 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -107.347 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: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1257.170925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.170925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.770925 (E_RNA) where: Base-Base interactions energy: -749.954 where: short stacking energy: -313.208 Base-Backbone interact. energy: -1.546 local terms energy: -356.271146 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -101.850 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1137.805073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.805073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.405073 (E_RNA) where: Base-Base interactions energy: -651.285 where: short stacking energy: -294.784 Base-Backbone interact. energy: -0.394 local terms energy: -336.725495 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -101.822 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: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1045.964978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.964978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.364978 (E_RNA) where: Base-Base interactions energy: -606.220 where: short stacking energy: -255.265 Base-Backbone interact. energy: -0.859 local terms energy: -291.285718 where: bonds (distance) C4'-P energy: -64.132 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -58.293 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: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1050.117148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.117148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.517148 (E_RNA) where: Base-Base interactions energy: -613.398 where: short stacking energy: -259.333 Base-Backbone interact. energy: 3.461 local terms energy: -292.579801 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -69.943 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -70.088 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: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -959.549916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.549916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.149916 (E_RNA) where: Base-Base interactions energy: -538.456 where: short stacking energy: -207.205 Base-Backbone interact. energy: 3.326 local terms energy: -275.019278 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -72.590 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -44.292 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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -885.738723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.738723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.138723 (E_RNA) where: Base-Base interactions energy: -484.858 where: short stacking energy: -211.046 Base-Backbone interact. energy: 0.117 local terms energy: -253.397629 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -62.742 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -38.544 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -862.589110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.589110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.589110 (E_RNA) where: Base-Base interactions energy: -485.535 where: short stacking energy: -214.610 Base-Backbone interact. energy: -0.140 local terms energy: -232.914078 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -45.038 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: 297 Temperature: 0.900000 Total energy: -1367.782579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.782579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.182579 (E_RNA) where: Base-Base interactions energy: -818.764 where: short stacking energy: -364.896 Base-Backbone interact. energy: -1.150 local terms energy: -400.268737 where: bonds (distance) C4'-P energy: -76.565 bonds (distance) P-C4' energy: -70.073 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -58.293 tors. eta vs tors. theta energy: -110.761 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1373.109008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.109008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.509008 (E_RNA) where: Base-Base interactions energy: -830.926 where: short stacking energy: -362.057 Base-Backbone interact. energy: -0.755 local terms energy: -393.828401 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -66.160 flat angles C4'-P-C4' energy: -83.260 flat angles P-C4'-P energy: -60.705 tors. eta vs tors. theta energy: -112.816 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: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1304.734194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.734194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.334194 (E_RNA) where: Base-Base interactions energy: -786.365 where: short stacking energy: -321.628 Base-Backbone interact. energy: -0.004 local terms energy: -368.965661 where: bonds (distance) C4'-P energy: -64.383 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -78.749 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -103.206 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1255.930787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.930787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.330787 (E_RNA) where: Base-Base interactions energy: -755.724 where: short stacking energy: -323.209 Base-Backbone interact. energy: -1.528 local terms energy: -351.078395 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -68.618 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -101.700 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1130.665175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.665175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.465175 (E_RNA) where: Base-Base interactions energy: -657.475 where: short stacking energy: -301.828 Base-Backbone interact. energy: -1.906 local terms energy: -329.084130 where: bonds (distance) C4'-P energy: -65.078 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -75.248 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -79.517 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: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1077.208127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.208127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.408127 (E_RNA) where: Base-Base interactions energy: -632.456 where: short stacking energy: -278.343 Base-Backbone interact. energy: 0.570 local terms energy: -299.521807 where: bonds (distance) C4'-P energy: -60.341 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -76.721 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1047.792596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.792596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.392596 (E_RNA) where: Base-Base interactions energy: -593.715 where: short stacking energy: -239.793 Base-Backbone interact. energy: 2.016 local terms energy: -306.693969 where: bonds (distance) C4'-P energy: -61.371 bonds (distance) P-C4' energy: -73.564 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -67.648 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: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -998.896117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.896117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.096117 (E_RNA) where: Base-Base interactions energy: -561.423 where: short stacking energy: -260.945 Base-Backbone interact. energy: 0.432 local terms energy: -292.105584 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -68.934 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -62.863 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -897.486244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.486244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.086244 (E_RNA) where: Base-Base interactions energy: -480.367 where: short stacking energy: -207.703 Base-Backbone interact. energy: 4.765 local terms energy: -272.484910 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -50.202 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -853.712491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.712491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.312491 (E_RNA) where: Base-Base interactions energy: -465.606 where: short stacking energy: -191.027 Base-Backbone interact. energy: -1.712 local terms energy: -236.994902 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -37.239 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1379.897073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.897073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.697073 (E_RNA) where: Base-Base interactions energy: -856.256 where: short stacking energy: -361.325 Base-Backbone interact. energy: -2.793 local terms energy: -369.647865 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -81.847 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -105.639 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1372.849825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.849825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.249825 (E_RNA) where: Base-Base interactions energy: -850.980 where: short stacking energy: -367.229 Base-Backbone interact. energy: 0.930 local terms energy: -375.199469 where: bonds (distance) C4'-P energy: -66.254 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -58.890 tors. eta vs tors. theta energy: -102.623 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1296.829482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.829482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.429482 (E_RNA) where: Base-Base interactions energy: -799.651 where: short stacking energy: -324.840 Base-Backbone interact. energy: -0.617 local terms energy: -347.162355 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -68.296 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -97.704 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1227.236725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.636725 (E_RNA) where: Base-Base interactions energy: -726.783 where: short stacking energy: -313.796 Base-Backbone interact. energy: -0.575 local terms energy: -352.277975 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -68.021 flat angles P-C4'-P energy: -55.203 tors. eta vs tors. theta energy: -89.954 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1154.554836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.554836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.154836 (E_RNA) where: Base-Base interactions energy: -663.278 where: short stacking energy: -301.504 Base-Backbone interact. energy: -2.203 local terms energy: -339.674129 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -55.631 tors. eta vs tors. theta energy: -96.708 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1064.388072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.388072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.988072 (E_RNA) where: Base-Base interactions energy: -614.146 where: short stacking energy: -264.647 Base-Backbone interact. energy: -0.622 local terms energy: -300.220387 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -67.642 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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1051.945503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.945503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.345503 (E_RNA) where: Base-Base interactions energy: -609.356 where: short stacking energy: -256.690 Base-Backbone interact. energy: -0.267 local terms energy: -294.723088 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -64.706 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -71.678 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -984.175648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.175648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.775648 (E_RNA) where: Base-Base interactions energy: -560.161 where: short stacking energy: -237.179 Base-Backbone interact. energy: -0.557 local terms energy: -274.057076 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -57.434 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -900.309245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.309245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.709245 (E_RNA) where: Base-Base interactions energy: -481.677 where: short stacking energy: -205.168 Base-Backbone interact. energy: 0.100 local terms energy: -271.131845 where: bonds (distance) C4'-P energy: -56.271 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -72.356 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -43.883 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -848.378575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.378575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.778575 (E_RNA) where: Base-Base interactions energy: -461.928 where: short stacking energy: -194.651 Base-Backbone interact. energy: -0.029 local terms energy: -238.821762 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -37.274 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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1388.786303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.786303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.186303 (E_RNA) where: Base-Base interactions energy: -850.127 where: short stacking energy: -368.783 Base-Backbone interact. energy: -2.375 local terms energy: -388.684092 where: bonds (distance) C4'-P energy: -72.421 bonds (distance) P-C4' energy: -77.321 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -114.059 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: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1353.889277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.889277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.689277 (E_RNA) where: Base-Base interactions energy: -829.364 where: short stacking energy: -360.182 Base-Backbone interact. energy: -1.830 local terms energy: -371.495204 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -79.284 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -111.076 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: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1299.728049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.728049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.328049 (E_RNA) where: Base-Base interactions energy: -785.309 where: short stacking energy: -353.716 Base-Backbone interact. energy: 1.086 local terms energy: -366.104572 where: bonds (distance) C4'-P energy: -68.384 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -79.285 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -102.273 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1212.609641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.609641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.209641 (E_RNA) where: Base-Base interactions energy: -734.659 where: short stacking energy: -301.715 Base-Backbone interact. energy: -1.911 local terms energy: -326.639751 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -95.626 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1138.634542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.634542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.434542 (E_RNA) where: Base-Base interactions energy: -640.728 where: short stacking energy: -270.586 Base-Backbone interact. energy: -1.220 local terms energy: -345.486614 where: bonds (distance) C4'-P energy: -74.523 bonds (distance) P-C4' energy: -71.141 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -52.413 tors. eta vs tors. theta energy: -83.982 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: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1079.003391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.003391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.603391 (E_RNA) where: Base-Base interactions energy: -616.660 where: short stacking energy: -252.477 Base-Backbone interact. energy: -1.487 local terms energy: -311.456474 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -71.879 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -71.821 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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1022.432001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.432001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.832001 (E_RNA) where: Base-Base interactions energy: -587.844 where: short stacking energy: -246.357 Base-Backbone interact. energy: -1.527 local terms energy: -285.461023 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -68.251 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -65.884 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -990.676686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.676686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.076686 (E_RNA) where: Base-Base interactions energy: -556.603 where: short stacking energy: -234.792 Base-Backbone interact. energy: -1.742 local terms energy: -284.731843 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -62.368 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: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -895.023091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.023091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.623091 (E_RNA) where: Base-Base interactions energy: -489.098 where: short stacking energy: -219.292 Base-Backbone interact. energy: -1.411 local terms energy: -255.113595 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -45.798 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -839.222852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.222852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.422852 (E_RNA) where: Base-Base interactions energy: -471.849 where: short stacking energy: -192.413 Base-Backbone interact. energy: -1.030 local terms energy: -220.543324 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -26.167 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1384.107278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.107278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.907278 (E_RNA) where: Base-Base interactions energy: -852.950 where: short stacking energy: -364.185 Base-Backbone interact. energy: -0.957 local terms energy: -379.000100 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -78.676 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -107.834 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1343.250565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.250565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.850565 (E_RNA) where: Base-Base interactions energy: -831.194 where: short stacking energy: -340.605 Base-Backbone interact. energy: -1.017 local terms energy: -361.640169 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -66.420 flat angles C4'-P-C4' energy: -80.646 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -108.802 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: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1294.120801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.120801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.320801 (E_RNA) where: Base-Base interactions energy: -789.216 where: short stacking energy: -328.260 Base-Backbone interact. energy: -0.272 local terms energy: -358.833076 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -67.288 flat angles C4'-P-C4' energy: -79.090 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -99.864 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1220.502380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.502380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.902380 (E_RNA) where: Base-Base interactions energy: -729.961 where: short stacking energy: -306.068 Base-Backbone interact. energy: 1.179 local terms energy: -344.120197 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -74.976 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -92.105 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1114.588153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.588153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.188153 (E_RNA) where: Base-Base interactions energy: -652.355 where: short stacking energy: -295.817 Base-Backbone interact. energy: -0.526 local terms energy: -312.307548 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -70.909 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -76.222 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1121.485210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.485210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.085210 (E_RNA) where: Base-Base interactions energy: -649.173 where: short stacking energy: -300.534 Base-Backbone interact. energy: -0.468 local terms energy: -322.444059 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -55.510 tors. eta vs tors. theta energy: -91.868 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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1048.471833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.471833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.871833 (E_RNA) where: Base-Base interactions energy: -607.021 where: short stacking energy: -240.855 Base-Backbone interact. energy: -0.200 local terms energy: -293.650646 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -65.064 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1020.130886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.130886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.130886 (E_RNA) where: Base-Base interactions energy: -585.003 where: short stacking energy: -248.578 Base-Backbone interact. energy: -0.513 local terms energy: -290.615005 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -67.920 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -907.012084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.012084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.612084 (E_RNA) where: Base-Base interactions energy: -495.319 where: short stacking energy: -208.786 Base-Backbone interact. energy: 1.086 local terms energy: -263.378622 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -48.844 tors. eta vs tors. theta energy: -35.552 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -849.204680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.204680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.204680 (E_RNA) where: Base-Base interactions energy: -463.997 where: short stacking energy: -182.899 Base-Backbone interact. energy: -0.555 local terms energy: -240.652784 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -43.768 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: 301 Temperature: 0.900000 Total energy: -1367.197594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.197594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.997594 (E_RNA) where: Base-Base interactions energy: -833.128 where: short stacking energy: -351.225 Base-Backbone interact. energy: -0.345 local terms energy: -382.523825 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -71.941 flat angles C4'-P-C4' energy: -75.342 flat angles P-C4'-P energy: -56.169 tors. eta vs tors. theta energy: -101.102 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: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1280.160972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.160972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.760972 (E_RNA) where: Base-Base interactions energy: -757.017 where: short stacking energy: -325.747 Base-Backbone interact. energy: -0.788 local terms energy: -372.956662 where: bonds (distance) C4'-P energy: -74.791 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -81.449 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -100.651 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: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1326.212098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.212098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.812098 (E_RNA) where: Base-Base interactions energy: -817.808 where: short stacking energy: -368.749 Base-Backbone interact. energy: 3.321 local terms energy: -362.325553 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -80.051 flat angles P-C4'-P energy: -53.793 tors. eta vs tors. theta energy: -111.127 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1217.029899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.029899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.229899 (E_RNA) where: Base-Base interactions energy: -745.388 where: short stacking energy: -321.402 Base-Backbone interact. energy: 0.044 local terms energy: -325.886174 where: bonds (distance) C4'-P energy: -67.422 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -89.020 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1116.838014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.838014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.638014 (E_RNA) where: Base-Base interactions energy: -652.255 where: short stacking energy: -284.708 Base-Backbone interact. energy: 1.072 local terms energy: -314.454739 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -91.553 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: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1071.888796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.888796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.888796 (E_RNA) where: Base-Base interactions energy: -622.557 where: short stacking energy: -273.711 Base-Backbone interact. energy: -0.477 local terms energy: -304.854274 where: bonds (distance) C4'-P energy: -66.842 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -73.120 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -73.814 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1039.879797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.879797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.679797 (E_RNA) where: Base-Base interactions energy: -598.286 where: short stacking energy: -249.910 Base-Backbone interact. energy: 9.501 local terms energy: -299.894768 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -48.359 tors. eta vs tors. theta energy: -61.652 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -949.363756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.363756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.963756 (E_RNA) where: Base-Base interactions energy: -509.236 where: short stacking energy: -236.337 Base-Backbone interact. energy: -0.933 local terms energy: -289.795137 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -64.287 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -978.345948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.345948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.345948 (E_RNA) where: Base-Base interactions energy: -553.391 where: short stacking energy: -235.326 Base-Backbone interact. energy: 4.125 local terms energy: -285.079884 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -66.147 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -827.759309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.759309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.359309 (E_RNA) where: Base-Base interactions energy: -456.724 where: short stacking energy: -189.923 Base-Backbone interact. energy: -2.018 local terms energy: -219.616870 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -63.718 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -31.799 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: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1364.484847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.484847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.284847 (E_RNA) where: Base-Base interactions energy: -836.538 where: short stacking energy: -351.034 Base-Backbone interact. energy: 0.123 local terms energy: -376.869917 where: bonds (distance) C4'-P energy: -67.778 bonds (distance) P-C4' energy: -68.714 flat angles C4'-P-C4' energy: -80.959 flat angles P-C4'-P energy: -57.835 tors. eta vs tors. theta energy: -101.584 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1298.111208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.111208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.911208 (E_RNA) where: Base-Base interactions energy: -784.487 where: short stacking energy: -330.356 Base-Backbone interact. energy: -0.773 local terms energy: -361.650909 where: bonds (distance) C4'-P energy: -68.222 bonds (distance) P-C4' energy: -71.380 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -99.965 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: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1312.912245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.912245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.712245 (E_RNA) where: Base-Base interactions energy: -801.125 where: short stacking energy: -350.115 Base-Backbone interact. energy: -0.818 local terms energy: -359.769748 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -75.309 flat angles C4'-P-C4' energy: -75.573 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -104.465 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1244.322219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.322219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.522219 (E_RNA) where: Base-Base interactions energy: -760.758 where: short stacking energy: -332.127 Base-Backbone interact. energy: -0.483 local terms energy: -337.280768 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -75.617 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -89.746 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1141.919369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.919369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.119369 (E_RNA) where: Base-Base interactions energy: -663.126 where: short stacking energy: -281.479 Base-Backbone interact. energy: -0.997 local terms energy: -331.996223 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -80.016 flat angles C4'-P-C4' energy: -65.131 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -73.466 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1105.516260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.516260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.716260 (E_RNA) where: Base-Base interactions energy: -645.956 where: short stacking energy: -283.821 Base-Backbone interact. energy: -1.305 local terms energy: -312.455524 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -71.775 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -83.771 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: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -975.187322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.187322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.187322 (E_RNA) where: Base-Base interactions energy: -548.034 where: short stacking energy: -237.184 Base-Backbone interact. energy: -1.971 local terms energy: -281.181944 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -72.502 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -64.207 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -992.162363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.162363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.762363 (E_RNA) where: Base-Base interactions energy: -565.095 where: short stacking energy: -222.115 Base-Backbone interact. energy: -1.312 local terms energy: -276.355132 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -47.095 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -974.654022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.654022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.854022 (E_RNA) where: Base-Base interactions energy: -544.419 where: short stacking energy: -238.685 Base-Backbone interact. energy: -0.316 local terms energy: -284.118756 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -65.668 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: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -852.272145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.272145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.672145 (E_RNA) where: Base-Base interactions energy: -462.816 where: short stacking energy: -204.229 Base-Backbone interact. energy: -0.813 local terms energy: -241.042777 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -45.229 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: 303 Temperature: 0.900000 Total energy: -1370.111613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.111613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.911613 (E_RNA) where: Base-Base interactions energy: -841.859 where: short stacking energy: -370.154 Base-Backbone interact. energy: -2.387 local terms energy: -374.664898 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -64.835 flat angles C4'-P-C4' energy: -83.224 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -108.972 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1363.835472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.835472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.435472 (E_RNA) where: Base-Base interactions energy: -832.150 where: short stacking energy: -369.096 Base-Backbone interact. energy: -1.104 local terms energy: -381.181426 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -74.445 flat angles C4'-P-C4' energy: -74.111 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -113.525 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1263.198262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.198262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.798262 (E_RNA) where: Base-Base interactions energy: -752.614 where: short stacking energy: -319.958 Base-Backbone interact. energy: -3.599 local terms energy: -357.585448 where: bonds (distance) C4'-P energy: -63.966 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -102.597 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1210.218959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.218959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.818959 (E_RNA) where: Base-Base interactions energy: -717.844 where: short stacking energy: -302.278 Base-Backbone interact. energy: -1.761 local terms energy: -341.214304 where: bonds (distance) C4'-P energy: -67.128 bonds (distance) P-C4' energy: -65.136 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -94.527 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: 303 Temperature: 1.100000 Total energy: -1107.758357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.758357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.958357 (E_RNA) where: Base-Base interactions energy: -656.340 where: short stacking energy: -278.787 Base-Backbone interact. energy: -0.591 local terms energy: -305.027030 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -72.180 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -72.366 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: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1089.043570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.043570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.443570 (E_RNA) where: Base-Base interactions energy: -628.997 where: short stacking energy: -263.122 Base-Backbone interact. energy: -1.113 local terms energy: -311.333660 where: bonds (distance) C4'-P energy: -64.151 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -73.462 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: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1023.084812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.084812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.284812 (E_RNA) where: Base-Base interactions energy: -580.706 where: short stacking energy: -237.349 Base-Backbone interact. energy: 1.789 local terms energy: -298.368687 where: bonds (distance) C4'-P energy: -69.580 bonds (distance) P-C4' energy: -67.514 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -58.431 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -968.125697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.125697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.125697 (E_RNA) where: Base-Base interactions energy: -566.042 where: short stacking energy: -222.175 Base-Backbone interact. energy: -1.999 local terms energy: -256.085114 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -70.717 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -48.612 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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -899.270247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.270247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.270247 (E_RNA) where: Base-Base interactions energy: -480.419 where: short stacking energy: -209.188 Base-Backbone interact. energy: -1.774 local terms energy: -273.076917 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -57.410 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -865.349433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.349433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.749433 (E_RNA) where: Base-Base interactions energy: -479.376 where: short stacking energy: -207.495 Base-Backbone interact. energy: -0.993 local terms energy: -237.381014 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -58.623 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: 304 Temperature: 0.900000 Total energy: -1360.563183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.563183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.163183 (E_RNA) where: Base-Base interactions energy: -825.024 where: short stacking energy: -357.797 Base-Backbone interact. energy: -0.259 local terms energy: -385.880396 where: bonds (distance) C4'-P energy: -67.889 bonds (distance) P-C4' energy: -76.309 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -104.895 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1336.042525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.042525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.642525 (E_RNA) where: Base-Base interactions energy: -826.696 where: short stacking energy: -360.678 Base-Backbone interact. energy: -1.252 local terms energy: -358.694113 where: bonds (distance) C4'-P energy: -74.588 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -101.516 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1244.513686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.513686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.313686 (E_RNA) where: Base-Base interactions energy: -768.421 where: short stacking energy: -310.329 Base-Backbone interact. energy: -0.466 local terms energy: -324.426802 where: bonds (distance) C4'-P energy: -62.463 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -87.260 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1232.048224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.048224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.648224 (E_RNA) where: Base-Base interactions energy: -743.137 where: short stacking energy: -311.479 Base-Backbone interact. energy: -0.070 local terms energy: -339.441734 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -91.865 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: 304 Temperature: 1.100000 Total energy: -1118.067997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.067997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.267997 (E_RNA) where: Base-Base interactions energy: -635.394 where: short stacking energy: -292.906 Base-Backbone interact. energy: -0.787 local terms energy: -336.087147 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -79.064 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -82.787 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1078.364291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.364291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.164291 (E_RNA) where: Base-Base interactions energy: -613.743 where: short stacking energy: -275.871 Base-Backbone interact. energy: 0.085 local terms energy: -313.506894 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -72.105 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -73.640 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -998.589841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.589841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.589841 (E_RNA) where: Base-Base interactions energy: -571.179 where: short stacking energy: -241.041 Base-Backbone interact. energy: -0.620 local terms energy: -282.790661 where: bonds (distance) C4'-P energy: -71.619 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -60.623 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -982.604514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.604514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.004514 (E_RNA) where: Base-Base interactions energy: -561.722 where: short stacking energy: -231.526 Base-Backbone interact. energy: -0.700 local terms energy: -272.582671 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -65.948 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -57.404 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: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -910.063291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.063291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.063291 (E_RNA) where: Base-Base interactions energy: -500.317 where: short stacking energy: -211.836 Base-Backbone interact. energy: 2.059 local terms energy: -267.805233 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -69.920 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -44.752 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -903.091554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.091554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.091554 (E_RNA) where: Base-Base interactions energy: -502.418 where: short stacking energy: -227.796 Base-Backbone interact. energy: -0.903 local terms energy: -255.770126 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -66.221 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -44.702 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: 305 Temperature: 0.900000 Total energy: -1370.217235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.217235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.017235 (E_RNA) where: Base-Base interactions energy: -838.189 where: short stacking energy: -365.477 Base-Backbone interact. energy: 0.963 local terms energy: -381.790979 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -82.079 flat angles P-C4'-P energy: -59.678 tors. eta vs tors. theta energy: -105.387 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: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1370.599191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.599191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.599191 (E_RNA) where: Base-Base interactions energy: -840.266 where: short stacking energy: -371.616 Base-Backbone interact. energy: -0.745 local terms energy: -385.587849 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -77.682 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -117.082 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1262.567720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.567720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.167720 (E_RNA) where: Base-Base interactions energy: -758.895 where: short stacking energy: -324.943 Base-Backbone interact. energy: -0.297 local terms energy: -353.975386 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -75.229 flat angles C4'-P-C4' energy: -72.175 flat angles P-C4'-P energy: -56.644 tors. eta vs tors. theta energy: -92.491 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1229.237131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.237131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.837131 (E_RNA) where: Base-Base interactions energy: -751.712 where: short stacking energy: -311.115 Base-Backbone interact. energy: -0.215 local terms energy: -327.910120 where: bonds (distance) C4'-P energy: -66.636 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -85.979 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: 305 Temperature: 1.100000 Total energy: -1087.958504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.958504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.558504 (E_RNA) where: Base-Base interactions energy: -621.353 where: short stacking energy: -273.195 Base-Backbone interact. energy: -1.471 local terms energy: -315.733762 where: bonds (distance) C4'-P energy: -73.204 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -77.705 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1059.295796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.295796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.495796 (E_RNA) where: Base-Base interactions energy: -621.651 where: short stacking energy: -267.958 Base-Backbone interact. energy: 1.264 local terms energy: -293.108916 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -72.490 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: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1002.994266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.994266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.594266 (E_RNA) where: Base-Base interactions energy: -580.900 where: short stacking energy: -237.452 Base-Backbone interact. energy: 0.226 local terms energy: -272.921056 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -60.357 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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -930.420956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.420956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.620956 (E_RNA) where: Base-Base interactions energy: -516.891 where: short stacking energy: -210.249 Base-Backbone interact. energy: -1.175 local terms energy: -266.554561 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -46.106 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -893.554085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.554085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.354085 (E_RNA) where: Base-Base interactions energy: -484.463 where: short stacking energy: -208.622 Base-Backbone interact. energy: -0.157 local terms energy: -257.734542 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -65.415 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -46.788 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -888.548149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.548149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.748149 (E_RNA) where: Base-Base interactions energy: -499.498 where: short stacking energy: -201.614 Base-Backbone interact. energy: -1.080 local terms energy: -242.170320 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -64.556 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -44.891 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1377.919086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.919086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.519086 (E_RNA) where: Base-Base interactions energy: -846.029 where: short stacking energy: -356.453 Base-Backbone interact. energy: 0.555 local terms energy: -383.045736 where: bonds (distance) C4'-P energy: -70.060 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -79.457 flat angles P-C4'-P energy: -53.505 tors. eta vs tors. theta energy: -110.537 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: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1316.278080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.278080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.878080 (E_RNA) where: Base-Base interactions energy: -797.247 where: short stacking energy: -337.802 Base-Backbone interact. energy: -2.287 local terms energy: -367.343185 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -99.554 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: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1270.493864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.493864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.093864 (E_RNA) where: Base-Base interactions energy: -772.289 where: short stacking energy: -324.329 Base-Backbone interact. energy: 0.216 local terms energy: -349.020378 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -63.858 flat angles C4'-P-C4' energy: -82.933 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -92.350 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1203.904251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.904251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.704251 (E_RNA) where: Base-Base interactions energy: -733.242 where: short stacking energy: -324.052 Base-Backbone interact. energy: -2.012 local terms energy: -317.449631 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -68.379 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -91.740 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1114.868357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.868357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.068357 (E_RNA) where: Base-Base interactions energy: -638.665 where: short stacking energy: -290.611 Base-Backbone interact. energy: -0.421 local terms energy: -329.981756 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -85.645 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: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1080.860540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.860540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.660540 (E_RNA) where: Base-Base interactions energy: -647.397 where: short stacking energy: -269.359 Base-Backbone interact. energy: -0.626 local terms energy: -281.637290 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -73.600 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: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -989.708902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.708902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.508902 (E_RNA) where: Base-Base interactions energy: -566.467 where: short stacking energy: -242.456 Base-Backbone interact. energy: -1.138 local terms energy: -270.903545 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -61.082 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -902.663914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.663914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.263914 (E_RNA) where: Base-Base interactions energy: -511.482 where: short stacking energy: -227.831 Base-Backbone interact. energy: -2.166 local terms energy: -239.616523 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -47.660 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: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -935.332746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.332746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.532746 (E_RNA) where: Base-Base interactions energy: -511.471 where: short stacking energy: -220.293 Base-Backbone interact. energy: 3.852 local terms energy: -281.914087 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -54.410 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: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -850.581598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.581598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.981598 (E_RNA) where: Base-Base interactions energy: -451.416 where: short stacking energy: -188.696 Base-Backbone interact. energy: -1.580 local terms energy: -249.984773 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -42.488 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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1388.118602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.118602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.918602 (E_RNA) where: Base-Base interactions energy: -853.938 where: short stacking energy: -371.801 Base-Backbone interact. energy: -1.389 local terms energy: -381.592318 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -71.838 flat angles C4'-P-C4' energy: -70.687 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -118.338 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: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1321.710823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.710823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.310823 (E_RNA) where: Base-Base interactions energy: -801.417 where: short stacking energy: -347.069 Base-Backbone interact. energy: 1.784 local terms energy: -372.678205 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -72.144 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -105.912 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1275.111751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.111751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.911751 (E_RNA) where: Base-Base interactions energy: -781.764 where: short stacking energy: -320.515 Base-Backbone interact. energy: -0.265 local terms energy: -341.883310 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -71.380 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -92.685 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: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1182.975971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.975971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.775971 (E_RNA) where: Base-Base interactions energy: -715.964 where: short stacking energy: -295.052 Base-Backbone interact. energy: -1.115 local terms energy: -314.697635 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -69.565 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -85.810 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: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1115.944108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.944108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.744108 (E_RNA) where: Base-Base interactions energy: -654.743 where: short stacking energy: -302.929 Base-Backbone interact. energy: -0.365 local terms energy: -309.635901 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -62.303 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -80.359 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1102.153265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.153265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.353265 (E_RNA) where: Base-Base interactions energy: -633.889 where: short stacking energy: -279.689 Base-Backbone interact. energy: 0.224 local terms energy: -322.688754 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -79.737 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: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -996.771132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.771132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.971132 (E_RNA) where: Base-Base interactions energy: -562.525 where: short stacking energy: -228.771 Base-Backbone interact. energy: -0.836 local terms energy: -287.610129 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -68.838 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -52.905 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -908.021652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.021652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.421652 (E_RNA) where: Base-Base interactions energy: -492.913 where: short stacking energy: -227.141 Base-Backbone interact. energy: 0.645 local terms energy: -268.153301 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -48.439 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -926.366968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.366968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.766968 (E_RNA) where: Base-Base interactions energy: -504.039 where: short stacking energy: -223.472 Base-Backbone interact. energy: -2.840 local terms energy: -271.887875 where: bonds (distance) C4'-P energy: -65.999 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -55.037 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -872.507863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.507863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.907863 (E_RNA) where: Base-Base interactions energy: -474.195 where: short stacking energy: -204.699 Base-Backbone interact. energy: -1.702 local terms energy: -258.010180 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -42.956 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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1357.729528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.729528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.329528 (E_RNA) where: Base-Base interactions energy: -831.115 where: short stacking energy: -348.351 Base-Backbone interact. energy: -1.058 local terms energy: -376.157216 where: bonds (distance) C4'-P energy: -68.408 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -73.357 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -108.735 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: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1312.805190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.805190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.205190 (E_RNA) where: Base-Base interactions energy: -812.925 where: short stacking energy: -349.544 Base-Backbone interact. energy: -1.239 local terms energy: -351.041260 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -73.986 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -44.517 tors. eta vs tors. theta energy: -103.627 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: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1294.600250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.600250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.800250 (E_RNA) where: Base-Base interactions energy: -788.221 where: short stacking energy: -330.250 Base-Backbone interact. energy: 1.509 local terms energy: -362.088606 where: bonds (distance) C4'-P energy: -67.637 bonds (distance) P-C4' energy: -65.227 flat angles C4'-P-C4' energy: -72.242 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -103.421 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: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1196.104532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.104532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.704532 (E_RNA) where: Base-Base interactions energy: -713.329 where: short stacking energy: -308.471 Base-Backbone interact. energy: 2.449 local terms energy: -335.824532 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -61.709 tors. eta vs tors. theta energy: -95.325 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: 308 Temperature: 1.100000 Total energy: -1127.299722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.299722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.099722 (E_RNA) where: Base-Base interactions energy: -651.267 where: short stacking energy: -286.799 Base-Backbone interact. energy: -1.828 local terms energy: -323.005196 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -67.745 flat angles C4'-P-C4' energy: -73.086 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -75.607 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1081.298062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.298062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.698062 (E_RNA) where: Base-Base interactions energy: -627.105 where: short stacking energy: -256.850 Base-Backbone interact. energy: -0.446 local terms energy: -306.146997 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -76.132 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: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1025.360307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.360307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.760307 (E_RNA) where: Base-Base interactions energy: -595.680 where: short stacking energy: -239.964 Base-Backbone interact. energy: 0.276 local terms energy: -282.356339 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -56.535 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -889.868193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.868193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.268193 (E_RNA) where: Base-Base interactions energy: -476.978 where: short stacking energy: -204.110 Base-Backbone interact. energy: -0.933 local terms energy: -264.357500 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -51.475 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -899.889754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.889754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.889754 (E_RNA) where: Base-Base interactions energy: -488.568 where: short stacking energy: -214.225 Base-Backbone interact. energy: -1.660 local terms energy: -265.662238 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -44.501 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -898.623908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.623908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.423908 (E_RNA) where: Base-Base interactions energy: -483.272 where: short stacking energy: -198.806 Base-Backbone interact. energy: 0.014 local terms energy: -264.166127 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -41.297 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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1389.169129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.169129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.969129 (E_RNA) where: Base-Base interactions energy: -853.624 where: short stacking energy: -344.022 Base-Backbone interact. energy: -1.094 local terms energy: -383.251229 where: bonds (distance) C4'-P energy: -72.197 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -74.733 flat angles P-C4'-P energy: -65.430 tors. eta vs tors. theta energy: -106.482 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: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1341.567263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.567263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.167263 (E_RNA) where: Base-Base interactions energy: -826.175 where: short stacking energy: -341.500 Base-Backbone interact. energy: 0.882 local terms energy: -366.874795 where: bonds (distance) C4'-P energy: -67.585 bonds (distance) P-C4' energy: -68.095 flat angles C4'-P-C4' energy: -75.403 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -103.837 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1251.345734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.345734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.145734 (E_RNA) where: Base-Base interactions energy: -755.310 where: short stacking energy: -333.432 Base-Backbone interact. energy: 0.883 local terms energy: -345.718626 where: bonds (distance) C4'-P energy: -67.011 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -97.020 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1189.658556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.658556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.058556 (E_RNA) where: Base-Base interactions energy: -719.708 where: short stacking energy: -315.675 Base-Backbone interact. energy: -0.236 local terms energy: -322.115229 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -95.722 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1153.336362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.336362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.936362 (E_RNA) where: Base-Base interactions energy: -670.045 where: short stacking energy: -291.801 Base-Backbone interact. energy: -1.006 local terms energy: -332.885554 where: bonds (distance) C4'-P energy: -65.404 bonds (distance) P-C4' energy: -70.486 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -85.134 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1076.983122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.983122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.783122 (E_RNA) where: Base-Base interactions energy: -645.553 where: short stacking energy: -265.346 Base-Backbone interact. energy: -0.669 local terms energy: -279.560695 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -68.510 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: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1008.529223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.529223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.329223 (E_RNA) where: Base-Base interactions energy: -600.641 where: short stacking energy: -254.250 Base-Backbone interact. energy: -0.400 local terms energy: -256.288139 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -61.425 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -950.070450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.070450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.470450 (E_RNA) where: Base-Base interactions energy: -533.278 where: short stacking energy: -224.361 Base-Backbone interact. energy: -0.788 local terms energy: -277.405256 where: bonds (distance) C4'-P energy: -61.074 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -58.000 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -893.484406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.484406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.884406 (E_RNA) where: Base-Base interactions energy: -480.702 where: short stacking energy: -198.591 Base-Backbone interact. energy: -2.485 local terms energy: -262.697060 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -39.716 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: 309 Temperature: 1.350000 Total energy: -865.758783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.758783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.958783 (E_RNA) where: Base-Base interactions energy: -482.632 where: short stacking energy: -199.252 Base-Backbone interact. energy: 1.281 local terms energy: -247.607348 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -42.347 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1361.898073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.898073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.698073 (E_RNA) where: Base-Base interactions energy: -828.738 where: short stacking energy: -344.249 Base-Backbone interact. energy: 0.652 local terms energy: -382.611634 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -84.255 flat angles P-C4'-P energy: -55.338 tors. eta vs tors. theta energy: -106.958 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: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1359.616579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.616579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.416579 (E_RNA) where: Base-Base interactions energy: -837.579 where: short stacking energy: -358.032 Base-Backbone interact. energy: -0.362 local terms energy: -370.475987 where: bonds (distance) C4'-P energy: -66.640 bonds (distance) P-C4' energy: -67.463 flat angles C4'-P-C4' energy: -79.672 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -102.584 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1251.675854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.675854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.275854 (E_RNA) where: Base-Base interactions energy: -748.988 where: short stacking energy: -333.697 Base-Backbone interact. energy: -0.728 local terms energy: -352.559319 where: bonds (distance) C4'-P energy: -64.878 bonds (distance) P-C4' energy: -67.218 flat angles C4'-P-C4' energy: -74.758 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -98.004 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1212.650657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.650657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.250657 (E_RNA) where: Base-Base interactions energy: -725.893 where: short stacking energy: -315.424 Base-Backbone interact. energy: -0.543 local terms energy: -336.814086 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -92.924 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: 310 Temperature: 1.100000 Total energy: -1178.374274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.374274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.974274 (E_RNA) where: Base-Base interactions energy: -689.075 where: short stacking energy: -302.709 Base-Backbone interact. energy: -0.067 local terms energy: -339.832060 where: bonds (distance) C4'-P energy: -69.078 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -75.962 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -92.734 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: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1067.246767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.246767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.046767 (E_RNA) where: Base-Base interactions energy: -626.535 where: short stacking energy: -272.654 Base-Backbone interact. energy: -0.409 local terms energy: -289.102507 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -75.637 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: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -945.430340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.430340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.030340 (E_RNA) where: Base-Base interactions energy: -519.563 where: short stacking energy: -220.247 Base-Backbone interact. energy: -0.360 local terms energy: -276.107518 where: bonds (distance) C4'-P energy: -63.616 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -57.535 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: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -990.526123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.526123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.926123 (E_RNA) where: Base-Base interactions energy: -572.787 where: short stacking energy: -243.497 Base-Backbone interact. energy: -1.028 local terms energy: -269.111705 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -61.712 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: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -899.783432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.783432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.583432 (E_RNA) where: Base-Base interactions energy: -489.082 where: short stacking energy: -216.447 Base-Backbone interact. energy: -0.634 local terms energy: -258.867490 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -47.937 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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -850.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.083223 (E_RNA) where: Base-Base interactions energy: -446.588 where: short stacking energy: -188.507 Base-Backbone interact. energy: -1.043 local terms energy: -260.452102 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -45.222 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: 311 Temperature: 0.900000 Total energy: -1362.142884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.142884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.742884 (E_RNA) where: Base-Base interactions energy: -837.040 where: short stacking energy: -354.472 Base-Backbone interact. energy: -0.995 local terms energy: -374.707956 where: bonds (distance) C4'-P energy: -70.994 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -76.393 flat angles P-C4'-P energy: -55.252 tors. eta vs tors. theta energy: -103.442 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1339.036085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.036085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.236085 (E_RNA) where: Base-Base interactions energy: -828.138 where: short stacking energy: -338.069 Base-Backbone interact. energy: 0.841 local terms energy: -365.939013 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -81.514 flat angles C4'-P-C4' energy: -73.846 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -103.511 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: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1269.495795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.495795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.695795 (E_RNA) where: Base-Base interactions energy: -767.579 where: short stacking energy: -327.212 Base-Backbone interact. energy: -0.236 local terms energy: -355.880572 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -71.236 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -93.294 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1218.638710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.638710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.438710 (E_RNA) where: Base-Base interactions energy: -729.408 where: short stacking energy: -305.765 Base-Backbone interact. energy: -0.864 local terms energy: -337.166839 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -71.377 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -87.252 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: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1174.448663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.448663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.648663 (E_RNA) where: Base-Base interactions energy: -698.297 where: short stacking energy: -301.675 Base-Backbone interact. energy: -1.933 local terms energy: -328.417856 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -71.491 flat angles P-C4'-P energy: -54.029 tors. eta vs tors. theta energy: -74.366 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1081.489332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.489332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.289332 (E_RNA) where: Base-Base interactions energy: -617.419 where: short stacking energy: -270.650 Base-Backbone interact. energy: -1.022 local terms energy: -311.848009 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -74.226 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -964.299203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.299203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.499203 (E_RNA) where: Base-Base interactions energy: -525.206 where: short stacking energy: -227.500 Base-Backbone interact. energy: -0.682 local terms energy: -292.611358 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -68.522 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -986.412330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.412330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.812330 (E_RNA) where: Base-Base interactions energy: -547.887 where: short stacking energy: -242.706 Base-Backbone interact. energy: -0.260 local terms energy: -290.665682 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -58.588 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: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -888.002623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.002623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.002623 (E_RNA) where: Base-Base interactions energy: -488.297 where: short stacking energy: -201.781 Base-Backbone interact. energy: -1.150 local terms energy: -254.555514 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -41.711 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -879.287899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.287899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.887899 (E_RNA) where: Base-Base interactions energy: -485.885 where: short stacking energy: -202.507 Base-Backbone interact. energy: 0.081 local terms energy: -244.084287 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -48.545 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1354.282080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.282080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.082080 (E_RNA) where: Base-Base interactions energy: -835.260 where: short stacking energy: -355.964 Base-Backbone interact. energy: 0.712 local terms energy: -368.534465 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -100.566 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: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1341.663392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.663392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.863392 (E_RNA) where: Base-Base interactions energy: -828.088 where: short stacking energy: -361.278 Base-Backbone interact. energy: -0.881 local terms energy: -366.894204 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -85.066 flat angles P-C4'-P energy: -47.154 tors. eta vs tors. theta energy: -109.043 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1287.285412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.285412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.885412 (E_RNA) where: Base-Base interactions energy: -774.679 where: short stacking energy: -328.344 Base-Backbone interact. energy: -1.523 local terms energy: -361.683238 where: bonds (distance) C4'-P energy: -66.265 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -77.560 flat angles P-C4'-P energy: -52.937 tors. eta vs tors. theta energy: -100.855 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1196.612989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.612989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.212989 (E_RNA) where: Base-Base interactions energy: -725.045 where: short stacking energy: -318.571 Base-Backbone interact. energy: -0.803 local terms energy: -321.364901 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -68.797 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -90.148 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: 312 Temperature: 1.100000 Total energy: -1159.328255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.328255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.728255 (E_RNA) where: Base-Base interactions energy: -698.364 where: short stacking energy: -306.694 Base-Backbone interact. energy: 0.704 local terms energy: -314.068643 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -83.065 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1086.171758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.171758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.771758 (E_RNA) where: Base-Base interactions energy: -619.986 where: short stacking energy: -265.875 Base-Backbone interact. energy: 3.781 local terms energy: -320.566854 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -75.842 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -68.816 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1025.000621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.000621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.600621 (E_RNA) where: Base-Base interactions energy: -590.565 where: short stacking energy: -239.100 Base-Backbone interact. energy: -0.614 local terms energy: -284.421856 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -60.830 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -924.361325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.361325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.361325 (E_RNA) where: Base-Base interactions energy: -496.837 where: short stacking energy: -223.326 Base-Backbone interact. energy: -0.017 local terms energy: -283.507551 where: bonds (distance) C4'-P energy: -60.813 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -58.490 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: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -893.416632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.416632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.616632 (E_RNA) where: Base-Base interactions energy: -476.217 where: short stacking energy: -211.809 Base-Backbone interact. energy: -1.079 local terms energy: -270.319979 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -47.888 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -863.413167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.413167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.613167 (E_RNA) where: Base-Base interactions energy: -466.894 where: short stacking energy: -205.179 Base-Backbone interact. energy: 0.157 local terms energy: -250.876919 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -52.363 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1362.165127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.165127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.365127 (E_RNA) where: Base-Base interactions energy: -847.786 where: short stacking energy: -351.862 Base-Backbone interact. energy: -2.156 local terms energy: -366.422713 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -76.626 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -109.826 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1351.592965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.592965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.992965 (E_RNA) where: Base-Base interactions energy: -844.444 where: short stacking energy: -341.366 Base-Backbone interact. energy: -0.977 local terms energy: -358.572040 where: bonds (distance) C4'-P energy: -69.188 bonds (distance) P-C4' energy: -68.000 flat angles C4'-P-C4' energy: -72.225 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -100.100 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1251.180508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.180508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.180508 (E_RNA) where: Base-Base interactions energy: -742.703 where: short stacking energy: -309.796 Base-Backbone interact. energy: -0.956 local terms energy: -363.521723 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -73.664 flat angles C4'-P-C4' energy: -76.136 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -98.796 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: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1200.485372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.485372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.885372 (E_RNA) where: Base-Base interactions energy: -721.684 where: short stacking energy: -294.240 Base-Backbone interact. energy: -0.104 local terms energy: -331.097233 where: bonds (distance) C4'-P energy: -62.411 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -75.189 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -88.668 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: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1178.488005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.488005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.688005 (E_RNA) where: Base-Base interactions energy: -689.932 where: short stacking energy: -304.920 Base-Backbone interact. energy: -0.590 local terms energy: -342.165441 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -73.324 flat angles C4'-P-C4' energy: -73.776 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -89.871 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1064.000841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.000841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.600841 (E_RNA) where: Base-Base interactions energy: -610.869 where: short stacking energy: -264.155 Base-Backbone interact. energy: -1.990 local terms energy: -301.741462 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -67.708 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: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1014.819206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.819206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.619206 (E_RNA) where: Base-Base interactions energy: -578.605 where: short stacking energy: -247.665 Base-Backbone interact. energy: -0.143 local terms energy: -284.871096 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -64.557 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -933.903402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.903402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.103402 (E_RNA) where: Base-Base interactions energy: -525.239 where: short stacking energy: -220.002 Base-Backbone interact. energy: -1.301 local terms energy: -261.563345 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -49.087 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -881.216646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.216646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.416646 (E_RNA) where: Base-Base interactions energy: -466.728 where: short stacking energy: -194.797 Base-Backbone interact. energy: -1.167 local terms energy: -267.521612 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -55.801 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -865.437020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.437020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.037020 (E_RNA) where: Base-Base interactions energy: -485.363 where: short stacking energy: -212.104 Base-Backbone interact. energy: 1.866 local terms energy: -232.540098 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -53.065 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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1392.008137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.008137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.408137 (E_RNA) where: Base-Base interactions energy: -882.393 where: short stacking energy: -371.183 Base-Backbone interact. energy: -1.203 local terms energy: -360.811676 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -65.938 flat angles C4'-P-C4' energy: -78.494 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -108.573 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: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1348.974180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.974180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.174180 (E_RNA) where: Base-Base interactions energy: -830.164 where: short stacking energy: -342.060 Base-Backbone interact. energy: -0.877 local terms energy: -372.133529 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -78.606 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -107.019 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1293.162153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.162153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.362153 (E_RNA) where: Base-Base interactions energy: -798.291 where: short stacking energy: -348.691 Base-Backbone interact. energy: -0.901 local terms energy: -348.170240 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -72.570 flat angles C4'-P-C4' energy: -76.386 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -103.504 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: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1199.348016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.348016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.948016 (E_RNA) where: Base-Base interactions energy: -704.439 where: short stacking energy: -299.380 Base-Backbone interact. energy: -1.342 local terms energy: -344.167034 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -69.070 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -51.090 tors. eta vs tors. theta energy: -84.897 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: 314 Temperature: 1.100000 Total energy: -1164.584552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.584552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.984552 (E_RNA) where: Base-Base interactions energy: -698.371 where: short stacking energy: -308.347 Base-Backbone interact. energy: -0.007 local terms energy: -318.606730 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -75.941 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -79.695 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1102.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.982415 (E_RNA) where: Base-Base interactions energy: -639.603 where: short stacking energy: -270.414 Base-Backbone interact. energy: -1.370 local terms energy: -316.008959 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -69.541 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -82.061 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1020.400251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.400251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.600251 (E_RNA) where: Base-Base interactions energy: -587.541 where: short stacking energy: -239.638 Base-Backbone interact. energy: -1.188 local terms energy: -285.870499 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -65.244 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -61.054 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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -918.677565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.677565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.277565 (E_RNA) where: Base-Base interactions energy: -510.512 where: short stacking energy: -224.068 Base-Backbone interact. energy: -1.063 local terms energy: -257.702542 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -46.864 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -884.523644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.523644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.923644 (E_RNA) where: Base-Base interactions energy: -475.540 where: short stacking energy: -210.947 Base-Backbone interact. energy: -0.287 local terms energy: -261.096822 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -47.268 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: 314 Temperature: 1.350000 Total energy: -877.473924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.473924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.873924 (E_RNA) where: Base-Base interactions energy: -513.047 where: short stacking energy: -210.354 Base-Backbone interact. energy: 0.557 local terms energy: -217.384135 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.650 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1380.217141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.217141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.817141 (E_RNA) where: Base-Base interactions energy: -854.715 where: short stacking energy: -352.875 Base-Backbone interact. energy: -2.149 local terms energy: -373.953118 where: bonds (distance) C4'-P energy: -77.813 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -77.975 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -108.364 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: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1352.552058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.552058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.952058 (E_RNA) where: Base-Base interactions energy: -812.981 where: short stacking energy: -355.911 Base-Backbone interact. energy: -2.696 local terms energy: -389.275412 where: bonds (distance) C4'-P energy: -73.028 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -88.510 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -109.049 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: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1264.454932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.454932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.054932 (E_RNA) where: Base-Base interactions energy: -769.860 where: short stacking energy: -327.068 Base-Backbone interact. energy: -1.048 local terms energy: -344.147137 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -72.356 flat angles C4'-P-C4' energy: -73.662 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -101.838 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1227.544346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.544346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.944346 (E_RNA) where: Base-Base interactions energy: -751.824 where: short stacking energy: -313.472 Base-Backbone interact. energy: -0.138 local terms energy: -327.982347 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -51.291 tors. eta vs tors. theta energy: -93.336 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1127.678831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.678831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.278831 (E_RNA) where: Base-Base interactions energy: -663.388 where: short stacking energy: -289.099 Base-Backbone interact. energy: 4.094 local terms energy: -327.984814 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -72.039 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -53.394 tors. eta vs tors. theta energy: -78.225 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1102.694601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.694601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.494601 (E_RNA) where: Base-Base interactions energy: -656.742 where: short stacking energy: -273.373 Base-Backbone interact. energy: -1.515 local terms energy: -293.236915 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -66.310 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -73.608 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1042.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.145551 (E_RNA) where: Base-Base interactions energy: -605.726 where: short stacking energy: -248.963 Base-Backbone interact. energy: -0.938 local terms energy: -284.481867 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -69.915 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -904.000015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.000015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.600015 (E_RNA) where: Base-Base interactions energy: -486.212 where: short stacking energy: -197.630 Base-Backbone interact. energy: -2.823 local terms energy: -265.564704 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -43.016 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: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -917.160838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.160838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.160838 (E_RNA) where: Base-Base interactions energy: -477.759 where: short stacking energy: -212.002 Base-Backbone interact. energy: -0.047 local terms energy: -295.354732 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -72.923 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -60.138 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -849.260615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.260615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.060615 (E_RNA) where: Base-Base interactions energy: -478.355 where: short stacking energy: -186.104 Base-Backbone interact. energy: 1.373 local terms energy: -230.077994 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -43.815 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1365.963858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.963858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.563858 (E_RNA) where: Base-Base interactions energy: -841.945 where: short stacking energy: -346.773 Base-Backbone interact. energy: -1.137 local terms energy: -373.482024 where: bonds (distance) C4'-P energy: -67.591 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -107.595 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: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1356.904570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.904570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.304570 (E_RNA) where: Base-Base interactions energy: -823.222 where: short stacking energy: -356.253 Base-Backbone interact. energy: -1.923 local terms energy: -384.159186 where: bonds (distance) C4'-P energy: -65.388 bonds (distance) P-C4' energy: -69.471 flat angles C4'-P-C4' energy: -75.675 flat angles P-C4'-P energy: -59.490 tors. eta vs tors. theta energy: -114.135 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1282.155052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.155052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.955052 (E_RNA) where: Base-Base interactions energy: -763.565 where: short stacking energy: -321.783 Base-Backbone interact. energy: -0.856 local terms energy: -366.533899 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -66.508 flat angles C4'-P-C4' energy: -75.235 flat angles P-C4'-P energy: -57.147 tors. eta vs tors. theta energy: -104.537 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1204.493751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.493751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.093751 (E_RNA) where: Base-Base interactions energy: -707.711 where: short stacking energy: -294.303 Base-Backbone interact. energy: -0.957 local terms energy: -346.425433 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -70.831 flat angles C4'-P-C4' energy: -81.354 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -87.472 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: 316 Temperature: 1.100000 Total energy: -1127.184929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.184929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.784929 (E_RNA) where: Base-Base interactions energy: -650.625 where: short stacking energy: -282.960 Base-Backbone interact. energy: -1.432 local terms energy: -334.728021 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -70.204 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -78.853 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1042.136561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.136561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.936561 (E_RNA) where: Base-Base interactions energy: -598.896 where: short stacking energy: -254.543 Base-Backbone interact. energy: 1.042 local terms energy: -293.082223 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -71.756 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: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1047.295760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.295760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.695760 (E_RNA) where: Base-Base interactions energy: -616.871 where: short stacking energy: -232.250 Base-Backbone interact. energy: -0.798 local terms energy: -282.026738 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -64.552 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -55.030 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -896.820672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.820672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.220672 (E_RNA) where: Base-Base interactions energy: -509.924 where: short stacking energy: -233.822 Base-Backbone interact. energy: -1.261 local terms energy: -238.035671 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -58.128 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -874.144766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.144766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.944766 (E_RNA) where: Base-Base interactions energy: -471.778 where: short stacking energy: -212.289 Base-Backbone interact. energy: -0.238 local terms energy: -250.929150 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -51.000 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: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -858.739458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.739458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.739458 (E_RNA) where: Base-Base interactions energy: -477.550 where: short stacking energy: -204.428 Base-Backbone interact. energy: 0.751 local terms energy: -237.941002 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.793 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: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1383.690598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.690598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.690598 (E_RNA) where: Base-Base interactions energy: -868.229 where: short stacking energy: -367.570 Base-Backbone interact. energy: 4.000 local terms energy: -375.461579 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -83.970 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -109.351 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: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1344.779068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.779068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.979068 (E_RNA) where: Base-Base interactions energy: -821.972 where: short stacking energy: -358.553 Base-Backbone interact. energy: -0.833 local terms energy: -376.174823 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -69.648 flat angles C4'-P-C4' energy: -76.047 flat angles P-C4'-P energy: -55.326 tors. eta vs tors. theta energy: -115.639 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: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1288.504088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.504088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.304088 (E_RNA) where: Base-Base interactions energy: -767.903 where: short stacking energy: -321.679 Base-Backbone interact. energy: -0.016 local terms energy: -369.385194 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -73.626 flat angles C4'-P-C4' energy: -83.083 flat angles P-C4'-P energy: -49.198 tors. eta vs tors. theta energy: -102.219 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1218.990027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.990027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.790027 (E_RNA) where: Base-Base interactions energy: -728.367 where: short stacking energy: -313.279 Base-Backbone interact. energy: -0.995 local terms energy: -338.427507 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -62.046 flat angles C4'-P-C4' energy: -70.708 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -95.400 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: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1129.737317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.737317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.137317 (E_RNA) where: Base-Base interactions energy: -654.230 where: short stacking energy: -286.950 Base-Backbone interact. energy: -0.334 local terms energy: -327.573291 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -83.131 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1056.307691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.307691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.107691 (E_RNA) where: Base-Base interactions energy: -604.171 where: short stacking energy: -270.281 Base-Backbone interact. energy: 0.486 local terms energy: -301.422498 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -73.468 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1054.780355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.780355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.380355 (E_RNA) where: Base-Base interactions energy: -597.640 where: short stacking energy: -255.001 Base-Backbone interact. energy: 0.131 local terms energy: -307.871685 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -67.628 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -76.496 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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -907.018768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.018768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.618768 (E_RNA) where: Base-Base interactions energy: -510.556 where: short stacking energy: -224.148 Base-Backbone interact. energy: -0.654 local terms energy: -246.409113 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -53.228 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: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -846.517353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.517353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.117353 (E_RNA) where: Base-Base interactions energy: -471.157 where: short stacking energy: -206.435 Base-Backbone interact. energy: 1.491 local terms energy: -227.451585 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -43.873 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: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -866.012127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.012127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.812127 (E_RNA) where: Base-Base interactions energy: -480.380 where: short stacking energy: -210.480 Base-Backbone interact. energy: -0.711 local terms energy: -242.721365 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -48.848 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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1388.702393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.702393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.102393 (E_RNA) where: Base-Base interactions energy: -862.063 where: short stacking energy: -360.164 Base-Backbone interact. energy: -1.208 local terms energy: -377.832014 where: bonds (distance) C4'-P energy: -74.105 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -82.871 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -109.834 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1338.257982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.257982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.457982 (E_RNA) where: Base-Base interactions energy: -826.578 where: short stacking energy: -355.059 Base-Backbone interact. energy: 0.453 local terms energy: -366.332383 where: bonds (distance) C4'-P energy: -73.008 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -80.653 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -100.865 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1303.234592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.234592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.834592 (E_RNA) where: Base-Base interactions energy: -781.082 where: short stacking energy: -332.720 Base-Backbone interact. energy: 1.883 local terms energy: -374.634989 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -78.964 flat angles C4'-P-C4' energy: -78.360 flat angles P-C4'-P energy: -55.182 tors. eta vs tors. theta energy: -105.907 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1197.660438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.660438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.460438 (E_RNA) where: Base-Base interactions energy: -734.236 where: short stacking energy: -303.705 Base-Backbone interact. energy: -0.328 local terms energy: -311.896302 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -66.136 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -82.354 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1133.620683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.620683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.220683 (E_RNA) where: Base-Base interactions energy: -665.848 where: short stacking energy: -295.170 Base-Backbone interact. energy: 3.588 local terms energy: -321.960042 where: bonds (distance) C4'-P energy: -61.743 bonds (distance) P-C4' energy: -64.124 flat angles C4'-P-C4' energy: -71.399 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -83.237 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: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1114.382902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.382902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.982902 (E_RNA) where: Base-Base interactions energy: -633.591 where: short stacking energy: -280.364 Base-Backbone interact. energy: -0.292 local terms energy: -331.099334 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -91.097 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1030.049754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.049754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.449754 (E_RNA) where: Base-Base interactions energy: -609.739 where: short stacking energy: -245.581 Base-Backbone interact. energy: 0.560 local terms energy: -273.270071 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -59.869 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -966.564138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.564138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.964138 (E_RNA) where: Base-Base interactions energy: -540.610 where: short stacking energy: -236.732 Base-Backbone interact. energy: -1.169 local terms energy: -277.185105 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -61.931 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -872.993561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.993561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.593561 (E_RNA) where: Base-Base interactions energy: -488.985 where: short stacking energy: -207.948 Base-Backbone interact. energy: 1.150 local terms energy: -235.758563 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -45.869 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -840.948988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.948988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.148988 (E_RNA) where: Base-Base interactions energy: -455.935 where: short stacking energy: -184.844 Base-Backbone interact. energy: -0.109 local terms energy: -239.105516 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -33.003 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1373.347313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.347313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.947313 (E_RNA) where: Base-Base interactions energy: -858.689 where: short stacking energy: -357.958 Base-Backbone interact. energy: -0.366 local terms energy: -364.891664 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -84.848 flat angles P-C4'-P energy: -53.818 tors. eta vs tors. theta energy: -109.505 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1348.233645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.233645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.633645 (E_RNA) where: Base-Base interactions energy: -834.061 where: short stacking energy: -345.957 Base-Backbone interact. energy: -0.761 local terms energy: -365.812041 where: bonds (distance) C4'-P energy: -64.845 bonds (distance) P-C4' energy: -72.219 flat angles C4'-P-C4' energy: -72.654 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -102.006 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1280.125463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.125463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.325463 (E_RNA) where: Base-Base interactions energy: -787.415 where: short stacking energy: -320.577 Base-Backbone interact. energy: -1.814 local terms energy: -345.096565 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -80.257 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -99.464 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1223.243068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.243068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.843068 (E_RNA) where: Base-Base interactions energy: -734.412 where: short stacking energy: -317.452 Base-Backbone interact. energy: -0.150 local terms energy: -339.280421 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -65.997 flat angles C4'-P-C4' energy: -74.007 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -99.395 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: 319 Temperature: 1.100000 Total energy: -1161.571591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.571591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.371591 (E_RNA) where: Base-Base interactions energy: -684.835 where: short stacking energy: -289.744 Base-Backbone interact. energy: -0.843 local terms energy: -324.693916 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -85.693 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: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1080.280692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.280692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.080692 (E_RNA) where: Base-Base interactions energy: -631.645 where: short stacking energy: -266.115 Base-Backbone interact. energy: -1.487 local terms energy: -295.949075 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -73.963 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1061.101883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.101883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.301883 (E_RNA) where: Base-Base interactions energy: -629.688 where: short stacking energy: -269.517 Base-Backbone interact. energy: -1.470 local terms energy: -284.144026 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -67.344 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -951.991004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.991004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.191004 (E_RNA) where: Base-Base interactions energy: -522.678 where: short stacking energy: -227.399 Base-Backbone interact. energy: 0.351 local terms energy: -283.863394 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -68.218 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -59.142 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -892.110221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.110221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.910221 (E_RNA) where: Base-Base interactions energy: -498.091 where: short stacking energy: -223.377 Base-Backbone interact. energy: -0.597 local terms energy: -251.222588 where: bonds (distance) C4'-P energy: -67.289 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -36.082 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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -860.802159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.802159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.602159 (E_RNA) where: Base-Base interactions energy: -484.276 where: short stacking energy: -202.816 Base-Backbone interact. energy: -0.555 local terms energy: -233.771275 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -47.615 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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1362.338721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.338721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.738721 (E_RNA) where: Base-Base interactions energy: -840.788 where: short stacking energy: -354.086 Base-Backbone interact. energy: -1.466 local terms energy: -372.484992 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -72.289 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -107.175 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1342.599286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.599286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.399286 (E_RNA) where: Base-Base interactions energy: -824.041 where: short stacking energy: -349.616 Base-Backbone interact. energy: -0.694 local terms energy: -366.664527 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -76.936 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -107.391 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1247.824838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.824838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.424838 (E_RNA) where: Base-Base interactions energy: -755.645 where: short stacking energy: -319.094 Base-Backbone interact. energy: -0.850 local terms energy: -341.929809 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -66.528 flat angles C4'-P-C4' energy: -73.130 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -100.473 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1251.608356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.608356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.408356 (E_RNA) where: Base-Base interactions energy: -763.343 where: short stacking energy: -304.120 Base-Backbone interact. energy: -0.403 local terms energy: -336.662483 where: bonds (distance) C4'-P energy: -68.768 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -71.324 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -89.850 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1156.356540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.356540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.756540 (E_RNA) where: Base-Base interactions energy: -677.318 where: short stacking energy: -286.900 Base-Backbone interact. energy: -1.644 local terms energy: -329.794936 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -68.044 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -85.854 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1102.368812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.368812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.768812 (E_RNA) where: Base-Base interactions energy: -637.346 where: short stacking energy: -286.090 Base-Backbone interact. energy: -0.519 local terms energy: -316.903884 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -70.698 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -87.531 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1057.846209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.846209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.046209 (E_RNA) where: Base-Base interactions energy: -623.745 where: short stacking energy: -260.865 Base-Backbone interact. energy: -1.866 local terms energy: -286.435093 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -66.239 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -72.243 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: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -929.996901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.996901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.596901 (E_RNA) where: Base-Base interactions energy: -506.478 where: short stacking energy: -224.768 Base-Backbone interact. energy: -0.522 local terms energy: -273.596663 where: bonds (distance) C4'-P energy: -59.224 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -68.458 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -49.104 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -875.722347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.722347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.922347 (E_RNA) where: Base-Base interactions energy: -489.159 where: short stacking energy: -202.939 Base-Backbone interact. energy: 1.387 local terms energy: -242.150156 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -44.716 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -859.920066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.920066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.920066 (E_RNA) where: Base-Base interactions energy: -464.861 where: short stacking energy: -203.276 Base-Backbone interact. energy: -1.078 local terms energy: -249.981174 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -68.959 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -42.481 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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1359.007038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.007038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.607038 (E_RNA) where: Base-Base interactions energy: -826.120 where: short stacking energy: -363.461 Base-Backbone interact. energy: -1.185 local terms energy: -382.302108 where: bonds (distance) C4'-P energy: -70.662 bonds (distance) P-C4' energy: -70.028 flat angles C4'-P-C4' energy: -79.283 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -113.706 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1344.042101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.042101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.642101 (E_RNA) where: Base-Base interactions energy: -819.230 where: short stacking energy: -358.120 Base-Backbone interact. energy: -1.374 local terms energy: -374.037487 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -112.502 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: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1226.658907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.658907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.258907 (E_RNA) where: Base-Base interactions energy: -727.352 where: short stacking energy: -309.390 Base-Backbone interact. energy: -0.637 local terms energy: -349.269234 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -74.168 flat angles C4'-P-C4' energy: -73.413 flat angles P-C4'-P energy: -55.994 tors. eta vs tors. theta energy: -89.509 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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1247.841029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.841029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.441029 (E_RNA) where: Base-Base interactions energy: -758.111 where: short stacking energy: -314.429 Base-Backbone interact. energy: -0.421 local terms energy: -339.909350 where: bonds (distance) C4'-P energy: -64.043 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -79.823 flat angles P-C4'-P energy: -49.920 tors. eta vs tors. theta energy: -88.641 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: 321 Temperature: 1.100000 Total energy: -1126.001236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.001236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.001236 (E_RNA) where: Base-Base interactions energy: -668.460 where: short stacking energy: -289.131 Base-Backbone interact. energy: -1.132 local terms energy: -312.409304 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -69.626 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -80.857 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1126.668469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.668469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.268469 (E_RNA) where: Base-Base interactions energy: -676.803 where: short stacking energy: -297.925 Base-Backbone interact. energy: 2.834 local terms energy: -303.299682 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -76.552 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: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1024.426457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.426457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.226457 (E_RNA) where: Base-Base interactions energy: -582.943 where: short stacking energy: -253.819 Base-Backbone interact. energy: 0.127 local terms energy: -290.410302 where: bonds (distance) C4'-P energy: -68.725 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -58.698 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -950.898837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.898837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.298837 (E_RNA) where: Base-Base interactions energy: -521.529 where: short stacking energy: -229.149 Base-Backbone interact. energy: 0.365 local terms energy: -282.135453 where: bonds (distance) C4'-P energy: -56.246 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -61.622 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -867.337766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.337766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.937766 (E_RNA) where: Base-Base interactions energy: -480.563 where: short stacking energy: -192.369 Base-Backbone interact. energy: 2.329 local terms energy: -239.703423 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -38.573 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: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -836.779666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.779666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.179666 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -180.893 Base-Backbone interact. energy: -1.503 local terms energy: -244.000593 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -37.410 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: 322 Temperature: 0.900000 Total energy: -1366.873633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.873633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.473633 (E_RNA) where: Base-Base interactions energy: -859.081 where: short stacking energy: -362.426 Base-Backbone interact. energy: -1.836 local terms energy: -356.556650 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -73.492 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -106.538 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: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1348.331697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.331697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.931697 (E_RNA) where: Base-Base interactions energy: -810.784 where: short stacking energy: -350.776 Base-Backbone interact. energy: -2.963 local terms energy: -385.184091 where: bonds (distance) C4'-P energy: -68.014 bonds (distance) P-C4' energy: -72.677 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -52.025 tors. eta vs tors. theta energy: -114.900 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: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1270.670783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.670783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.470783 (E_RNA) where: Base-Base interactions energy: -773.541 where: short stacking energy: -330.388 Base-Backbone interact. energy: 0.289 local terms energy: -355.218861 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -66.324 flat angles C4'-P-C4' energy: -76.205 flat angles P-C4'-P energy: -48.372 tors. eta vs tors. theta energy: -100.425 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1230.320396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.320396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.120396 (E_RNA) where: Base-Base interactions energy: -733.944 where: short stacking energy: -302.706 Base-Backbone interact. energy: 2.574 local terms energy: -347.751134 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -77.110 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -94.961 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1159.569454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.569454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.369454 (E_RNA) where: Base-Base interactions energy: -685.306 where: short stacking energy: -304.849 Base-Backbone interact. energy: 4.258 local terms energy: -327.321762 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -73.059 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -88.001 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1110.793048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.793048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.593048 (E_RNA) where: Base-Base interactions energy: -645.710 where: short stacking energy: -274.113 Base-Backbone interact. energy: 1.209 local terms energy: -315.092508 where: bonds (distance) C4'-P energy: -67.908 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -89.331 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1086.161678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.161678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.761678 (E_RNA) where: Base-Base interactions energy: -641.835 where: short stacking energy: -276.003 Base-Backbone interact. energy: 0.892 local terms energy: -295.818743 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -68.648 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -958.671540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.671540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.871540 (E_RNA) where: Base-Base interactions energy: -526.825 where: short stacking energy: -247.750 Base-Backbone interact. energy: 1.630 local terms energy: -287.675951 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -68.957 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -909.080690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.080690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.080690 (E_RNA) where: Base-Base interactions energy: -482.878 where: short stacking energy: -210.683 Base-Backbone interact. energy: 1.004 local terms energy: -283.205878 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -48.730 tors. eta vs tors. theta energy: -53.763 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -845.309130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.309130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.309130 (E_RNA) where: Base-Base interactions energy: -472.742 where: short stacking energy: -195.456 Base-Backbone interact. energy: 0.072 local terms energy: -228.638688 where: bonds (distance) C4'-P energy: -64.392 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -32.264 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: 323 Temperature: 0.900000 Total energy: -1365.371867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.371867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.971867 (E_RNA) where: Base-Base interactions energy: -828.992 where: short stacking energy: -344.671 Base-Backbone interact. energy: -0.564 local terms energy: -386.416264 where: bonds (distance) C4'-P energy: -72.248 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -112.971 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1336.953163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.953163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.753163 (E_RNA) where: Base-Base interactions energy: -824.244 where: short stacking energy: -354.892 Base-Backbone interact. energy: -0.607 local terms energy: -360.902351 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -71.990 flat angles C4'-P-C4' energy: -79.421 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -100.224 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1283.542146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.542146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.342146 (E_RNA) where: Base-Base interactions energy: -760.723 where: short stacking energy: -323.340 Base-Backbone interact. energy: -1.100 local terms energy: -370.519653 where: bonds (distance) C4'-P energy: -76.139 bonds (distance) P-C4' energy: -73.769 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -99.135 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1256.277388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.277388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.677388 (E_RNA) where: Base-Base interactions energy: -743.557 where: short stacking energy: -333.859 Base-Backbone interact. energy: -1.311 local terms energy: -363.808965 where: bonds (distance) C4'-P energy: -68.993 bonds (distance) P-C4' energy: -70.461 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -95.589 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1132.371004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.371004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.171004 (E_RNA) where: Base-Base interactions energy: -666.271 where: short stacking energy: -282.118 Base-Backbone interact. energy: -0.957 local terms energy: -313.942452 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -70.970 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -84.488 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1088.628106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.628106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.028106 (E_RNA) where: Base-Base interactions energy: -636.743 where: short stacking energy: -260.736 Base-Backbone interact. energy: -0.587 local terms energy: -303.697405 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -69.329 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -77.479 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: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1034.020732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.020732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.420732 (E_RNA) where: Base-Base interactions energy: -593.159 where: short stacking energy: -256.047 Base-Backbone interact. energy: 0.961 local terms energy: -294.222745 where: bonds (distance) C4'-P energy: -59.527 bonds (distance) P-C4' energy: -73.988 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -69.555 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -958.793280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.793280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.993280 (E_RNA) where: Base-Base interactions energy: -527.555 where: short stacking energy: -237.732 Base-Backbone interact. energy: -0.212 local terms energy: -285.227046 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -73.564 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: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -884.871884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.871884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.271884 (E_RNA) where: Base-Base interactions energy: -492.029 where: short stacking energy: -215.154 Base-Backbone interact. energy: 0.164 local terms energy: -245.407666 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -40.436 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: 323 Temperature: 1.350000 Total energy: -853.100720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.100720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.300720 (E_RNA) where: Base-Base interactions energy: -469.439 where: short stacking energy: -199.790 Base-Backbone interact. energy: 0.791 local terms energy: -238.653603 where: bonds (distance) C4'-P energy: -63.810 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -33.857 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1379.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.432940 (E_RNA) where: Base-Base interactions energy: -833.327 where: short stacking energy: -350.050 Base-Backbone interact. energy: -0.707 local terms energy: -401.398505 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -79.101 flat angles C4'-P-C4' energy: -81.642 flat angles P-C4'-P energy: -61.843 tors. eta vs tors. theta energy: -113.023 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: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1346.664196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.664196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.064196 (E_RNA) where: Base-Base interactions energy: -832.473 where: short stacking energy: -355.274 Base-Backbone interact. energy: -0.010 local terms energy: -366.580842 where: bonds (distance) C4'-P energy: -67.877 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -76.827 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -108.578 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: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1263.690644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.690644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.090644 (E_RNA) where: Base-Base interactions energy: -780.556 where: short stacking energy: -344.004 Base-Backbone interact. energy: -0.768 local terms energy: -334.767342 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -79.341 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -101.504 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1220.910715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.910715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.110715 (E_RNA) where: Base-Base interactions energy: -742.192 where: short stacking energy: -333.017 Base-Backbone interact. energy: 0.460 local terms energy: -333.378482 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -76.672 flat angles P-C4'-P energy: -46.771 tors. eta vs tors. theta energy: -99.689 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1123.540222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.540222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.340222 (E_RNA) where: Base-Base interactions energy: -643.643 where: short stacking energy: -272.216 Base-Backbone interact. energy: -0.396 local terms energy: -328.300713 where: bonds (distance) C4'-P energy: -63.111 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -83.014 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1104.571037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.571037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.171037 (E_RNA) where: Base-Base interactions energy: -645.239 where: short stacking energy: -277.033 Base-Backbone interact. energy: -2.826 local terms energy: -307.105864 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -71.182 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -72.642 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1033.496303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.496303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.296303 (E_RNA) where: Base-Base interactions energy: -624.867 where: short stacking energy: -259.790 Base-Backbone interact. energy: 3.061 local terms energy: -269.489673 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -61.109 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -62.567 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -942.570105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.570105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.170105 (E_RNA) where: Base-Base interactions energy: -512.093 where: short stacking energy: -234.275 Base-Backbone interact. energy: 0.772 local terms energy: -281.849301 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -69.332 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -55.866 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -859.654089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.654089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.654089 (E_RNA) where: Base-Base interactions energy: -465.015 where: short stacking energy: -213.349 Base-Backbone interact. energy: 0.369 local terms energy: -251.008122 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -49.022 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: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -829.375678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.375678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.575678 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -185.646 Base-Backbone interact. energy: -1.476 local terms energy: -246.783112 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -28.651 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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1370.988805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.988805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.588805 (E_RNA) where: Base-Base interactions energy: -848.694 where: short stacking energy: -358.138 Base-Backbone interact. energy: -0.330 local terms energy: -372.564196 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -79.968 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -107.331 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1337.050772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.050772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.850772 (E_RNA) where: Base-Base interactions energy: -818.984 where: short stacking energy: -336.262 Base-Backbone interact. energy: -0.639 local terms energy: -366.228749 where: bonds (distance) C4'-P energy: -67.491 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -82.623 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -98.683 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: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1268.193598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.193598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.993598 (E_RNA) where: Base-Base interactions energy: -769.535 where: short stacking energy: -320.774 Base-Backbone interact. energy: 0.720 local terms energy: -348.179233 where: bonds (distance) C4'-P energy: -66.338 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -95.914 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1245.759146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.759146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.159146 (E_RNA) where: Base-Base interactions energy: -755.411 where: short stacking energy: -315.301 Base-Backbone interact. energy: -0.011 local terms energy: -342.737306 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -76.039 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -100.139 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1112.328688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.328688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.128688 (E_RNA) where: Base-Base interactions energy: -644.605 where: short stacking energy: -271.559 Base-Backbone interact. energy: -1.971 local terms energy: -314.552228 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -68.028 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -68.703 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1061.392613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.392613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.192613 (E_RNA) where: Base-Base interactions energy: -611.633 where: short stacking energy: -284.098 Base-Backbone interact. energy: 0.480 local terms energy: -299.039989 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -75.839 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1078.709863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.709863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.309863 (E_RNA) where: Base-Base interactions energy: -641.934 where: short stacking energy: -276.668 Base-Backbone interact. energy: -0.121 local terms energy: -287.254624 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -81.968 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -907.963080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.963080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.763080 (E_RNA) where: Base-Base interactions energy: -474.065 where: short stacking energy: -214.034 Base-Backbone interact. energy: -0.459 local terms energy: -282.238640 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -77.111 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -51.783 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: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -880.523439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.523439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.923439 (E_RNA) where: Base-Base interactions energy: -492.595 where: short stacking energy: -228.818 Base-Backbone interact. energy: -1.388 local terms energy: -238.940926 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -49.886 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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -828.543353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.543353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.543353 (E_RNA) where: Base-Base interactions energy: -455.146 where: short stacking energy: -198.762 Base-Backbone interact. energy: -1.197 local terms energy: -228.199666 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -36.845 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1389.336367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.336367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.936367 (E_RNA) where: Base-Base interactions energy: -866.723 where: short stacking energy: -365.832 Base-Backbone interact. energy: -0.489 local terms energy: -372.723681 where: bonds (distance) C4'-P energy: -71.608 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -110.766 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: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1334.869426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.869426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.269426 (E_RNA) where: Base-Base interactions energy: -817.911 where: short stacking energy: -345.929 Base-Backbone interact. energy: -1.969 local terms energy: -367.388869 where: bonds (distance) C4'-P energy: -72.865 bonds (distance) P-C4' energy: -71.724 flat angles C4'-P-C4' energy: -69.314 flat angles P-C4'-P energy: -59.198 tors. eta vs tors. theta energy: -94.288 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: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1288.830925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.830925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.630925 (E_RNA) where: Base-Base interactions energy: -794.440 where: short stacking energy: -331.012 Base-Backbone interact. energy: -0.600 local terms energy: -342.591038 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -73.816 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -99.349 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: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1234.936129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.936129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.736129 (E_RNA) where: Base-Base interactions energy: -756.557 where: short stacking energy: -309.691 Base-Backbone interact. energy: 0.153 local terms energy: -336.331978 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -93.881 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1127.740637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.740637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.940637 (E_RNA) where: Base-Base interactions energy: -656.219 where: short stacking energy: -276.184 Base-Backbone interact. energy: -0.065 local terms energy: -325.655985 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -74.206 flat angles C4'-P-C4' energy: -73.616 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -77.231 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1029.905707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.905707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.305707 (E_RNA) where: Base-Base interactions energy: -582.605 where: short stacking energy: -240.234 Base-Backbone interact. energy: -0.850 local terms energy: -298.850233 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -52.807 tors. eta vs tors. theta energy: -64.665 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1086.959257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.959257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.559257 (E_RNA) where: Base-Base interactions energy: -632.282 where: short stacking energy: -286.312 Base-Backbone interact. energy: 1.671 local terms energy: -306.948068 where: bonds (distance) C4'-P energy: -59.943 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -79.403 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -906.965413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.965413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.765413 (E_RNA) where: Base-Base interactions energy: -489.520 where: short stacking energy: -217.336 Base-Backbone interact. energy: -0.020 local terms energy: -266.225914 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -67.940 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -52.024 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -893.037292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.037292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.637292 (E_RNA) where: Base-Base interactions energy: -494.799 where: short stacking energy: -205.747 Base-Backbone interact. energy: 0.086 local terms energy: -248.924467 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -46.117 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -853.114422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.114422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.314422 (E_RNA) where: Base-Base interactions energy: -462.031 where: short stacking energy: -202.246 Base-Backbone interact. energy: -0.199 local terms energy: -245.084411 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -69.673 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -40.946 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1393.513137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.513137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.913137 (E_RNA) where: Base-Base interactions energy: -861.794 where: short stacking energy: -367.559 Base-Backbone interact. energy: -1.383 local terms energy: -382.735739 where: bonds (distance) C4'-P energy: -71.638 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -78.431 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -115.002 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1319.081966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.081966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.681966 (E_RNA) where: Base-Base interactions energy: -809.212 where: short stacking energy: -343.290 Base-Backbone interact. energy: -1.331 local terms energy: -359.139314 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -71.503 flat angles C4'-P-C4' energy: -74.566 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -97.610 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: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1251.146730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.146730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.546730 (E_RNA) where: Base-Base interactions energy: -757.063 where: short stacking energy: -321.184 Base-Backbone interact. energy: -3.420 local terms energy: -343.062940 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -62.705 flat angles C4'-P-C4' energy: -75.038 flat angles P-C4'-P energy: -51.846 tors. eta vs tors. theta energy: -96.265 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1190.842302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.842302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.442302 (E_RNA) where: Base-Base interactions energy: -717.898 where: short stacking energy: -287.034 Base-Backbone interact. energy: -1.595 local terms energy: -321.949176 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -64.903 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -87.001 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: 327 Temperature: 1.100000 Total energy: -1149.070838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.070838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.670838 (E_RNA) where: Base-Base interactions energy: -643.189 where: short stacking energy: -295.974 Base-Backbone interact. energy: -0.310 local terms energy: -356.171195 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -78.679 flat angles C4'-P-C4' energy: -71.661 flat angles P-C4'-P energy: -57.119 tors. eta vs tors. theta energy: -90.233 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: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1027.073012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.073012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.273012 (E_RNA) where: Base-Base interactions energy: -585.892 where: short stacking energy: -255.415 Base-Backbone interact. energy: 1.362 local terms energy: -296.743114 where: bonds (distance) C4'-P energy: -69.571 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -67.142 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: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1054.799273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.799273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.999273 (E_RNA) where: Base-Base interactions energy: -607.976 where: short stacking energy: -266.425 Base-Backbone interact. energy: 1.443 local terms energy: -302.466498 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -64.705 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -80.347 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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -911.985765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.985765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.385765 (E_RNA) where: Base-Base interactions energy: -482.443 where: short stacking energy: -217.166 Base-Backbone interact. energy: 1.435 local terms energy: -283.378151 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -46.159 tors. eta vs tors. theta energy: -56.310 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -869.348151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.348151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.948151 (E_RNA) where: Base-Base interactions energy: -488.479 where: short stacking energy: -207.529 Base-Backbone interact. energy: -0.833 local terms energy: -230.635236 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -35.441 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -874.264882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.264882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.064882 (E_RNA) where: Base-Base interactions energy: -483.739 where: short stacking energy: -229.932 Base-Backbone interact. energy: -0.585 local terms energy: -238.740701 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -51.629 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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1380.309365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.309365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.109365 (E_RNA) where: Base-Base interactions energy: -839.182 where: short stacking energy: -361.103 Base-Backbone interact. energy: -0.183 local terms energy: -389.744319 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -69.763 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -65.019 tors. eta vs tors. theta energy: -112.932 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1332.037943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.037943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.837943 (E_RNA) where: Base-Base interactions energy: -809.145 where: short stacking energy: -344.631 Base-Backbone interact. energy: -0.336 local terms energy: -371.357219 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -71.208 flat angles C4'-P-C4' energy: -78.695 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -97.840 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: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1244.564249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.564249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.764249 (E_RNA) where: Base-Base interactions energy: -777.326 where: short stacking energy: -330.309 Base-Backbone interact. energy: -0.904 local terms energy: -320.533715 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -58.687 flat angles C4'-P-C4' energy: -74.259 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -94.523 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1195.531539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.531539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.331539 (E_RNA) where: Base-Base interactions energy: -690.537 where: short stacking energy: -278.199 Base-Backbone interact. energy: -1.755 local terms energy: -352.039748 where: bonds (distance) C4'-P energy: -68.665 bonds (distance) P-C4' energy: -69.392 flat angles C4'-P-C4' energy: -77.684 flat angles P-C4'-P energy: -51.561 tors. eta vs tors. theta energy: -84.738 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1173.704276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.704276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.504276 (E_RNA) where: Base-Base interactions energy: -703.395 where: short stacking energy: -305.639 Base-Backbone interact. energy: -0.103 local terms energy: -319.005733 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -78.666 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -86.750 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1051.707767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.707767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.107767 (E_RNA) where: Base-Base interactions energy: -603.463 where: short stacking energy: -266.739 Base-Backbone interact. energy: -0.704 local terms energy: -299.940537 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -49.599 tors. eta vs tors. theta energy: -69.657 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -935.013703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.013703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.613703 (E_RNA) where: Base-Base interactions energy: -508.955 where: short stacking energy: -220.290 Base-Backbone interact. energy: -0.390 local terms energy: -276.268052 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -52.540 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1032.589448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.589448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.789448 (E_RNA) where: Base-Base interactions energy: -600.132 where: short stacking energy: -266.100 Base-Backbone interact. energy: 0.748 local terms energy: -287.405546 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -78.120 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -876.081474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.081474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.281474 (E_RNA) where: Base-Base interactions energy: -488.735 where: short stacking energy: -197.897 Base-Backbone interact. energy: 0.331 local terms energy: -241.877309 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -65.024 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -54.399 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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -851.821316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.821316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.421316 (E_RNA) where: Base-Base interactions energy: -472.022 where: short stacking energy: -209.734 Base-Backbone interact. energy: -0.368 local terms energy: -230.031782 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -48.115 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1380.518327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.518327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.118327 (E_RNA) where: Base-Base interactions energy: -846.643 where: short stacking energy: -353.269 Base-Backbone interact. energy: -2.535 local terms energy: -381.940836 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -67.928 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -57.714 tors. eta vs tors. theta energy: -110.204 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: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1334.946749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.946749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.746749 (E_RNA) where: Base-Base interactions energy: -805.338 where: short stacking energy: -334.343 Base-Backbone interact. energy: 0.217 local terms energy: -378.625179 where: bonds (distance) C4'-P energy: -71.604 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -76.517 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -93.922 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: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1237.648706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.648706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.048706 (E_RNA) where: Base-Base interactions energy: -769.430 where: short stacking energy: -323.430 Base-Backbone interact. energy: -2.130 local terms energy: -318.488790 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -88.868 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1198.462225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.462225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.062225 (E_RNA) where: Base-Base interactions energy: -715.135 where: short stacking energy: -317.272 Base-Backbone interact. energy: 0.659 local terms energy: -334.585290 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -71.558 flat angles P-C4'-P energy: -46.329 tors. eta vs tors. theta energy: -92.283 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1207.965283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.965283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.165283 (E_RNA) where: Base-Base interactions energy: -711.811 where: short stacking energy: -309.889 Base-Backbone interact. energy: -1.593 local terms energy: -348.761933 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -74.090 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -91.578 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1026.047312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.047312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.847312 (E_RNA) where: Base-Base interactions energy: -588.403 where: short stacking energy: -245.372 Base-Backbone interact. energy: -0.736 local terms energy: -285.707987 where: bonds (distance) C4'-P energy: -61.781 bonds (distance) P-C4' energy: -68.551 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -62.734 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -954.206719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.206719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.806719 (E_RNA) where: Base-Base interactions energy: -523.435 where: short stacking energy: -240.498 Base-Backbone interact. energy: -1.641 local terms energy: -279.729946 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -60.653 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1033.434278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.434278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.834278 (E_RNA) where: Base-Base interactions energy: -606.102 where: short stacking energy: -268.173 Base-Backbone interact. energy: -2.291 local terms energy: -277.441850 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -63.958 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -79.783 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -910.489879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.489879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.689879 (E_RNA) where: Base-Base interactions energy: -501.720 where: short stacking energy: -236.428 Base-Backbone interact. energy: 1.723 local terms energy: -264.692593 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -59.601 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -866.378702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.378702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.578702 (E_RNA) where: Base-Base interactions energy: -459.627 where: short stacking energy: -195.040 Base-Backbone interact. energy: -0.859 local terms energy: -260.092001 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -61.673 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -49.064 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1397.284426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.284426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.084426 (E_RNA) where: Base-Base interactions energy: -847.298 where: short stacking energy: -369.699 Base-Backbone interact. energy: -1.212 local terms energy: -397.574673 where: bonds (distance) C4'-P energy: -66.899 bonds (distance) P-C4' energy: -72.013 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -115.446 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: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1335.507598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.507598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.707598 (E_RNA) where: Base-Base interactions energy: -830.669 where: short stacking energy: -350.413 Base-Backbone interact. energy: 1.426 local terms energy: -360.464485 where: bonds (distance) C4'-P energy: -64.018 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -104.623 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1247.851719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.851719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.451719 (E_RNA) where: Base-Base interactions energy: -747.776 where: short stacking energy: -314.442 Base-Backbone interact. energy: -2.393 local terms energy: -348.282831 where: bonds (distance) C4'-P energy: -62.496 bonds (distance) P-C4' energy: -64.067 flat angles C4'-P-C4' energy: -73.241 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -94.409 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1170.078819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.078819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.878819 (E_RNA) where: Base-Base interactions energy: -676.554 where: short stacking energy: -292.368 Base-Backbone interact. energy: -2.189 local terms energy: -340.135488 where: bonds (distance) C4'-P energy: -75.251 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -80.863 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: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1185.980984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.980984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.580984 (E_RNA) where: Base-Base interactions energy: -693.001 where: short stacking energy: -300.376 Base-Backbone interact. energy: -2.293 local terms energy: -341.286593 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -78.816 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -89.405 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1011.946370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.946370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.346370 (E_RNA) where: Base-Base interactions energy: -588.864 where: short stacking energy: -246.434 Base-Backbone interact. energy: 3.815 local terms energy: -288.297360 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -67.326 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -59.046 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1029.785079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.785079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.985079 (E_RNA) where: Base-Base interactions energy: -591.828 where: short stacking energy: -274.738 Base-Backbone interact. energy: 0.046 local terms energy: -292.203254 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -71.061 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -908.619709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.619709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.219709 (E_RNA) where: Base-Base interactions energy: -504.938 where: short stacking energy: -216.839 Base-Backbone interact. energy: -1.084 local terms energy: -253.197597 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -41.033 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -877.339181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.339181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.939181 (E_RNA) where: Base-Base interactions energy: -475.234 where: short stacking energy: -187.862 Base-Backbone interact. energy: 0.345 local terms energy: -253.049782 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -56.397 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -861.496291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.496291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.496291 (E_RNA) where: Base-Base interactions energy: -478.770 where: short stacking energy: -199.914 Base-Backbone interact. energy: -2.514 local terms energy: -236.212159 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -40.854 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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1371.396487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.396487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.996487 (E_RNA) where: Base-Base interactions energy: -841.398 where: short stacking energy: -355.601 Base-Backbone interact. energy: -1.050 local terms energy: -379.548125 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -79.535 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -113.148 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: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1355.810623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.810623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.410623 (E_RNA) where: Base-Base interactions energy: -834.791 where: short stacking energy: -356.070 Base-Backbone interact. energy: 0.388 local terms energy: -372.007270 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -70.745 flat angles C4'-P-C4' energy: -74.053 flat angles P-C4'-P energy: -55.628 tors. eta vs tors. theta energy: -106.312 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: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1217.111246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.111246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.911246 (E_RNA) where: Base-Base interactions energy: -753.383 where: short stacking energy: -326.962 Base-Backbone interact. energy: -1.027 local terms energy: -311.500809 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -69.572 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -89.288 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1229.552860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.552860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.352860 (E_RNA) where: Base-Base interactions energy: -746.807 where: short stacking energy: -315.786 Base-Backbone interact. energy: -0.247 local terms energy: -331.298811 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -90.451 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1112.946867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.946867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.146867 (E_RNA) where: Base-Base interactions energy: -650.007 where: short stacking energy: -265.967 Base-Backbone interact. energy: -0.965 local terms energy: -316.174634 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -66.798 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -82.773 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1074.753612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.753612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.153612 (E_RNA) where: Base-Base interactions energy: -622.615 where: short stacking energy: -270.606 Base-Backbone interact. energy: 1.084 local terms energy: -305.621885 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -71.178 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -78.962 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1007.894222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.894222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.094222 (E_RNA) where: Base-Base interactions energy: -589.455 where: short stacking energy: -243.384 Base-Backbone interact. energy: -0.327 local terms energy: -272.312187 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -60.211 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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -950.050475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.050475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.050475 (E_RNA) where: Base-Base interactions energy: -520.869 where: short stacking energy: -235.844 Base-Backbone interact. energy: -1.071 local terms energy: -284.110602 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -70.742 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -61.514 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -906.004350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.004350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.604350 (E_RNA) where: Base-Base interactions energy: -496.030 where: short stacking energy: -220.606 Base-Backbone interact. energy: 5.641 local terms energy: -266.215717 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -49.518 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -842.568347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.568347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.968347 (E_RNA) where: Base-Base interactions energy: -475.266 where: short stacking energy: -203.056 Base-Backbone interact. energy: -0.045 local terms energy: -219.657508 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -35.426 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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1387.422099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.422099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.022099 (E_RNA) where: Base-Base interactions energy: -856.737 where: short stacking energy: -367.209 Base-Backbone interact. energy: -0.561 local terms energy: -380.724537 where: bonds (distance) C4'-P energy: -74.195 bonds (distance) P-C4' energy: -68.830 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -54.883 tors. eta vs tors. theta energy: -111.989 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1327.534149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.534149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.734149 (E_RNA) where: Base-Base interactions energy: -815.752 where: short stacking energy: -332.798 Base-Backbone interact. energy: -0.874 local terms energy: -365.107780 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -76.925 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -95.850 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1264.839013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.839013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.439013 (E_RNA) where: Base-Base interactions energy: -751.083 where: short stacking energy: -317.493 Base-Backbone interact. energy: -0.264 local terms energy: -364.091584 where: bonds (distance) C4'-P energy: -73.652 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -72.206 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -96.582 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1178.542015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.542015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.342015 (E_RNA) where: Base-Base interactions energy: -688.684 where: short stacking energy: -282.609 Base-Backbone interact. energy: -1.453 local terms energy: -337.205358 where: bonds (distance) C4'-P energy: -72.875 bonds (distance) P-C4' energy: -71.246 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -82.354 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: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1125.589331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.589331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.789331 (E_RNA) where: Base-Base interactions energy: -674.216 where: short stacking energy: -287.794 Base-Backbone interact. energy: 0.521 local terms energy: -306.094162 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -84.558 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: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1066.864902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.864902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.664902 (E_RNA) where: Base-Base interactions energy: -615.951 where: short stacking energy: -266.940 Base-Backbone interact. energy: -1.108 local terms energy: -298.605665 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -77.816 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1005.824784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.824784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.624784 (E_RNA) where: Base-Base interactions energy: -572.258 where: short stacking energy: -227.893 Base-Backbone interact. energy: -0.939 local terms energy: -281.427087 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -58.891 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: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -990.185417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.185417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.585417 (E_RNA) where: Base-Base interactions energy: -551.963 where: short stacking energy: -254.898 Base-Backbone interact. energy: -1.425 local terms energy: -289.197241 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -65.250 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -897.324414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.324414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.524414 (E_RNA) where: Base-Base interactions energy: -496.230 where: short stacking energy: -193.973 Base-Backbone interact. energy: -1.366 local terms energy: -253.928804 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -42.837 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: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -863.896151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.896151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.096151 (E_RNA) where: Base-Base interactions energy: -454.455 where: short stacking energy: -193.637 Base-Backbone interact. energy: 2.235 local terms energy: -265.876959 where: bonds (distance) C4'-P energy: -58.664 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -50.197 tors. eta vs tors. theta energy: -48.212 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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1386.560394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.560394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.960394 (E_RNA) where: Base-Base interactions energy: -861.077 where: short stacking energy: -360.711 Base-Backbone interact. energy: -0.798 local terms energy: -377.085721 where: bonds (distance) C4'-P energy: -70.089 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -109.080 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: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1342.199903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.199903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.999903 (E_RNA) where: Base-Base interactions energy: -829.083 where: short stacking energy: -349.047 Base-Backbone interact. energy: 0.924 local terms energy: -362.840745 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -66.014 flat angles C4'-P-C4' energy: -78.198 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -105.110 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1278.793244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.793244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.393244 (E_RNA) where: Base-Base interactions energy: -776.741 where: short stacking energy: -310.359 Base-Backbone interact. energy: 0.805 local terms energy: -353.457446 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -74.190 flat angles C4'-P-C4' energy: -79.068 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -99.058 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: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1164.791775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.791775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.591775 (E_RNA) where: Base-Base interactions energy: -689.980 where: short stacking energy: -284.077 Base-Backbone interact. energy: -0.311 local terms energy: -323.300681 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -76.164 flat angles C4'-P-C4' energy: -65.714 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -75.994 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1175.350848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.350848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.950848 (E_RNA) where: Base-Base interactions energy: -684.341 where: short stacking energy: -293.845 Base-Backbone interact. energy: 0.861 local terms energy: -342.471410 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -67.602 flat angles C4'-P-C4' energy: -72.082 flat angles P-C4'-P energy: -51.715 tors. eta vs tors. theta energy: -90.189 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1013.452353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.452353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.452353 (E_RNA) where: Base-Base interactions energy: -582.622 where: short stacking energy: -256.839 Base-Backbone interact. energy: -1.650 local terms energy: -285.180851 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -65.215 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -58.804 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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1007.028500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.028500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.628500 (E_RNA) where: Base-Base interactions energy: -575.309 where: short stacking energy: -235.499 Base-Backbone interact. energy: -0.785 local terms energy: -281.534327 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -67.474 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: 333 Temperature: 1.250000 Total energy: -933.215710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.215710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.015710 (E_RNA) where: Base-Base interactions energy: -520.057 where: short stacking energy: -218.166 Base-Backbone interact. energy: 2.188 local terms energy: -264.147344 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -48.710 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -939.158139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.158139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.558139 (E_RNA) where: Base-Base interactions energy: -514.652 where: short stacking energy: -223.171 Base-Backbone interact. energy: -1.760 local terms energy: -275.145813 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -54.310 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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -870.484324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.484324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.884324 (E_RNA) where: Base-Base interactions energy: -483.575 where: short stacking energy: -223.444 Base-Backbone interact. energy: 4.449 local terms energy: -243.757857 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -55.963 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1395.200154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.200154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.800154 (E_RNA) where: Base-Base interactions energy: -850.764 where: short stacking energy: -361.250 Base-Backbone interact. energy: -2.189 local terms energy: -392.846803 where: bonds (distance) C4'-P energy: -72.729 bonds (distance) P-C4' energy: -70.016 flat angles C4'-P-C4' energy: -81.587 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -112.064 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1314.185168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.185168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.785168 (E_RNA) where: Base-Base interactions energy: -819.989 where: short stacking energy: -351.950 Base-Backbone interact. energy: 1.966 local terms energy: -346.761392 where: bonds (distance) C4'-P energy: -66.511 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -101.245 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1280.678043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.678043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.278043 (E_RNA) where: Base-Base interactions energy: -774.704 where: short stacking energy: -333.230 Base-Backbone interact. energy: 1.436 local terms energy: -358.010278 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -74.931 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -102.750 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1174.839828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.839828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.039828 (E_RNA) where: Base-Base interactions energy: -688.841 where: short stacking energy: -307.848 Base-Backbone interact. energy: -0.352 local terms energy: -339.846391 where: bonds (distance) C4'-P energy: -66.899 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -87.077 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1164.052344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.052344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.452344 (E_RNA) where: Base-Base interactions energy: -684.919 where: short stacking energy: -305.189 Base-Backbone interact. energy: -0.113 local terms energy: -331.420989 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -64.277 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -83.165 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1028.330844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.330844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.730844 (E_RNA) where: Base-Base interactions energy: -581.586 where: short stacking energy: -263.892 Base-Backbone interact. energy: 0.602 local terms energy: -299.746957 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -66.050 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -64.522 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1029.222913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.222913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.022913 (E_RNA) where: Base-Base interactions energy: -563.213 where: short stacking energy: -215.457 Base-Backbone interact. energy: 0.024 local terms energy: -314.834424 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -66.023 flat angles C4'-P-C4' energy: -72.853 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -66.291 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -950.247282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.247282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.047282 (E_RNA) where: Base-Base interactions energy: -521.042 where: short stacking energy: -219.343 Base-Backbone interact. energy: 1.546 local terms energy: -279.550786 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -57.342 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -945.488212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.488212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.488212 (E_RNA) where: Base-Base interactions energy: -529.025 where: short stacking energy: -244.263 Base-Backbone interact. energy: -0.621 local terms energy: -271.841461 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -63.282 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -871.324941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.324941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.124941 (E_RNA) where: Base-Base interactions energy: -495.140 where: short stacking energy: -216.105 Base-Backbone interact. energy: -1.360 local terms energy: -223.624468 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -32.241 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1390.603930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.603930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.403930 (E_RNA) where: Base-Base interactions energy: -862.920 where: short stacking energy: -355.793 Base-Backbone interact. energy: -1.578 local terms energy: -374.905862 where: bonds (distance) C4'-P energy: -67.298 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -81.937 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -112.538 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: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1309.905862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.905862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.705862 (E_RNA) where: Base-Base interactions energy: -806.995 where: short stacking energy: -339.318 Base-Backbone interact. energy: -0.038 local terms energy: -351.672891 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -69.071 flat angles P-C4'-P energy: -53.796 tors. eta vs tors. theta energy: -102.031 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: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1286.252284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.252284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.052284 (E_RNA) where: Base-Base interactions energy: -780.821 where: short stacking energy: -327.820 Base-Backbone interact. energy: 0.363 local terms energy: -354.593542 where: bonds (distance) C4'-P energy: -70.870 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -67.025 flat angles P-C4'-P energy: -52.132 tors. eta vs tors. theta energy: -99.994 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1127.773628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.773628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.573628 (E_RNA) where: Base-Base interactions energy: -632.781 where: short stacking energy: -276.810 Base-Backbone interact. energy: -1.805 local terms energy: -341.987349 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -77.544 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -54.075 tors. eta vs tors. theta energy: -86.455 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1107.537065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.537065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.137065 (E_RNA) where: Base-Base interactions energy: -636.898 where: short stacking energy: -272.150 Base-Backbone interact. energy: -0.469 local terms energy: -320.769270 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -74.049 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -72.152 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: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1075.532747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.532747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.932747 (E_RNA) where: Base-Base interactions energy: -609.068 where: short stacking energy: -281.381 Base-Backbone interact. energy: -0.565 local terms energy: -318.299081 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -71.420 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -79.025 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1022.032976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.032976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.632976 (E_RNA) where: Base-Base interactions energy: -556.793 where: short stacking energy: -249.298 Base-Backbone interact. energy: -0.536 local terms energy: -315.303257 where: bonds (distance) C4'-P energy: -63.524 bonds (distance) P-C4' energy: -65.814 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -62.083 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: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -962.254463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.254463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.054463 (E_RNA) where: Base-Base interactions energy: -541.167 where: short stacking energy: -251.482 Base-Backbone interact. energy: -0.388 local terms energy: -269.499991 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -64.364 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -878.996120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.996120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.396120 (E_RNA) where: Base-Base interactions energy: -460.810 where: short stacking energy: -201.928 Base-Backbone interact. energy: -1.726 local terms energy: -268.860153 where: bonds (distance) C4'-P energy: -62.314 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -50.248 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -836.584971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.584971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.784971 (E_RNA) where: Base-Base interactions energy: -460.843 where: short stacking energy: -192.630 Base-Backbone interact. energy: -1.603 local terms energy: -228.338531 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -35.080 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1397.904553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.904553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.504553 (E_RNA) where: Base-Base interactions energy: -866.067 where: short stacking energy: -363.268 Base-Backbone interact. energy: -1.963 local terms energy: -380.474471 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -80.769 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -110.461 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: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1303.064856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.064856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.864856 (E_RNA) where: Base-Base interactions energy: -798.761 where: short stacking energy: -334.910 Base-Backbone interact. energy: 0.620 local terms energy: -353.724432 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -76.624 flat angles P-C4'-P energy: -57.701 tors. eta vs tors. theta energy: -93.120 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: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1302.035546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.035546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.435546 (E_RNA) where: Base-Base interactions energy: -803.258 where: short stacking energy: -329.392 Base-Backbone interact. energy: 1.071 local terms energy: -352.248354 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -102.311 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1127.351910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.351910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.151910 (E_RNA) where: Base-Base interactions energy: -665.789 where: short stacking energy: -293.656 Base-Backbone interact. energy: -1.165 local terms energy: -309.198074 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -77.131 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: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1101.403372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.403372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.403372 (E_RNA) where: Base-Base interactions energy: -656.712 where: short stacking energy: -270.655 Base-Backbone interact. energy: 1.185 local terms energy: -301.875658 where: bonds (distance) C4'-P energy: -62.167 bonds (distance) P-C4' energy: -68.740 flat angles C4'-P-C4' energy: -75.396 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -69.433 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1066.279987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.279987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.679987 (E_RNA) where: Base-Base interactions energy: -622.045 where: short stacking energy: -260.814 Base-Backbone interact. energy: -0.334 local terms energy: -296.301039 where: bonds (distance) C4'-P energy: -62.111 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -77.143 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -68.706 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1022.120928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.120928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.720928 (E_RNA) where: Base-Base interactions energy: -592.704 where: short stacking energy: -265.383 Base-Backbone interact. energy: -0.886 local terms energy: -279.131459 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -69.742 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -62.621 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -952.697558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.697558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.697558 (E_RNA) where: Base-Base interactions energy: -529.241 where: short stacking energy: -243.612 Base-Backbone interact. energy: -0.574 local terms energy: -278.882942 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -63.303 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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -879.590408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.590408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.990408 (E_RNA) where: Base-Base interactions energy: -449.732 where: short stacking energy: -190.429 Base-Backbone interact. energy: -1.881 local terms energy: -280.376691 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -70.245 flat angles P-C4'-P energy: -53.558 tors. eta vs tors. theta energy: -47.175 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: 336 Temperature: 1.350000 Total energy: -894.655992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.655992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.055992 (E_RNA) where: Base-Base interactions energy: -518.553 where: short stacking energy: -220.593 Base-Backbone interact. energy: 1.209 local terms energy: -229.712626 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -46.074 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1382.348464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.348464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.148464 (E_RNA) where: Base-Base interactions energy: -848.292 where: short stacking energy: -360.659 Base-Backbone interact. energy: -1.966 local terms energy: -380.890111 where: bonds (distance) C4'-P energy: -60.034 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -78.638 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -107.387 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1320.204314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.204314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.604314 (E_RNA) where: Base-Base interactions energy: -817.068 where: short stacking energy: -331.667 Base-Backbone interact. energy: -2.074 local terms energy: -353.462549 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -64.575 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -102.037 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1278.201617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.201617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.601617 (E_RNA) where: Base-Base interactions energy: -762.305 where: short stacking energy: -330.497 Base-Backbone interact. energy: 1.895 local terms energy: -370.191177 where: bonds (distance) C4'-P energy: -66.834 bonds (distance) P-C4' energy: -71.616 flat angles C4'-P-C4' energy: -74.808 flat angles P-C4'-P energy: -59.240 tors. eta vs tors. theta energy: -97.692 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1148.663297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.663297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.263297 (E_RNA) where: Base-Base interactions energy: -675.888 where: short stacking energy: -291.076 Base-Backbone interact. energy: -0.762 local terms energy: -322.613544 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -72.296 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -76.895 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1082.863242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.863242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.663242 (E_RNA) where: Base-Base interactions energy: -623.462 where: short stacking energy: -277.730 Base-Backbone interact. energy: -1.794 local terms energy: -315.407354 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -47.333 tors. eta vs tors. theta energy: -81.592 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1066.657490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.657490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.857490 (E_RNA) where: Base-Base interactions energy: -600.924 where: short stacking energy: -270.086 Base-Backbone interact. energy: -0.492 local terms energy: -319.441709 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -73.211 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -72.766 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: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1056.044775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.044775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.644775 (E_RNA) where: Base-Base interactions energy: -623.853 where: short stacking energy: -292.258 Base-Backbone interact. energy: -2.952 local terms energy: -279.840041 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -83.150 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: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -937.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.787951 (E_RNA) where: Base-Base interactions energy: -519.843 where: short stacking energy: -236.705 Base-Backbone interact. energy: 0.496 local terms energy: -274.441072 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -64.770 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -875.505158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.505158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.305158 (E_RNA) where: Base-Base interactions energy: -460.108 where: short stacking energy: -181.630 Base-Backbone interact. energy: 0.044 local terms energy: -264.241746 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -44.425 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -867.612046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.612046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.412046 (E_RNA) where: Base-Base interactions energy: -495.177 where: short stacking energy: -230.837 Base-Backbone interact. energy: -0.739 local terms energy: -229.496320 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -51.852 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1382.775490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.775490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.375490 (E_RNA) where: Base-Base interactions energy: -858.071 where: short stacking energy: -360.224 Base-Backbone interact. energy: -0.552 local terms energy: -374.752939 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -77.030 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -111.489 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1307.381481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.381481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.981481 (E_RNA) where: Base-Base interactions energy: -784.483 where: short stacking energy: -341.823 Base-Backbone interact. energy: 1.571 local terms energy: -375.069126 where: bonds (distance) C4'-P energy: -76.341 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -75.906 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -99.669 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: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1281.288611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.288611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.888611 (E_RNA) where: Base-Base interactions energy: -769.810 where: short stacking energy: -324.897 Base-Backbone interact. energy: -1.545 local terms energy: -360.533731 where: bonds (distance) C4'-P energy: -70.499 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -78.364 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -97.347 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1131.493781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.493781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.093781 (E_RNA) where: Base-Base interactions energy: -668.694 where: short stacking energy: -294.028 Base-Backbone interact. energy: 0.553 local terms energy: -313.953529 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -74.045 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -75.692 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1087.387429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.387429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.187429 (E_RNA) where: Base-Base interactions energy: -632.186 where: short stacking energy: -278.569 Base-Backbone interact. energy: 0.085 local terms energy: -304.086235 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -77.598 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: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1039.561557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.561557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.761557 (E_RNA) where: Base-Base interactions energy: -598.472 where: short stacking energy: -258.399 Base-Backbone interact. energy: -0.905 local terms energy: -303.384771 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -74.608 flat angles C4'-P-C4' energy: -66.992 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -67.286 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1036.543548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.543548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.743548 (E_RNA) where: Base-Base interactions energy: -605.707 where: short stacking energy: -262.728 Base-Backbone interact. energy: -1.520 local terms energy: -283.517079 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -75.391 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -960.032138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.032138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.232138 (E_RNA) where: Base-Base interactions energy: -535.410 where: short stacking energy: -222.722 Base-Backbone interact. energy: -0.108 local terms energy: -278.714194 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -62.353 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -882.615274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.615274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.015274 (E_RNA) where: Base-Base interactions energy: -483.405 where: short stacking energy: -220.848 Base-Backbone interact. energy: -1.306 local terms energy: -250.304347 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -60.029 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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -846.927735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.927735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.127735 (E_RNA) where: Base-Base interactions energy: -467.186 where: short stacking energy: -206.070 Base-Backbone interact. energy: 1.370 local terms energy: -235.311637 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -46.201 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1383.634757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.634757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.834757 (E_RNA) where: Base-Base interactions energy: -846.178 where: short stacking energy: -364.070 Base-Backbone interact. energy: -1.292 local terms energy: -390.365052 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -70.871 flat angles C4'-P-C4' energy: -83.668 flat angles P-C4'-P energy: -58.384 tors. eta vs tors. theta energy: -109.246 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1312.032448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.032448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.832448 (E_RNA) where: Base-Base interactions energy: -806.917 where: short stacking energy: -355.458 Base-Backbone interact. energy: 0.474 local terms energy: -354.390040 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -68.476 flat angles C4'-P-C4' energy: -75.227 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -91.900 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1304.750892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.750892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.550892 (E_RNA) where: Base-Base interactions energy: -805.901 where: short stacking energy: -347.947 Base-Backbone interact. energy: 1.573 local terms energy: -349.223126 where: bonds (distance) C4'-P energy: -61.794 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -80.077 flat angles P-C4'-P energy: -51.078 tors. eta vs tors. theta energy: -93.004 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: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1159.269221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.269221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.869221 (E_RNA) where: Base-Base interactions energy: -685.348 where: short stacking energy: -298.206 Base-Backbone interact. energy: -0.673 local terms energy: -323.848388 where: bonds (distance) C4'-P energy: -72.938 bonds (distance) P-C4' energy: -71.114 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -79.452 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: 339 Temperature: 1.100000 Total energy: -1095.502039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.502039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.902039 (E_RNA) where: Base-Base interactions energy: -645.643 where: short stacking energy: -279.406 Base-Backbone interact. energy: 0.712 local terms energy: -302.970507 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -72.092 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1037.006691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.006691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.406691 (E_RNA) where: Base-Base interactions energy: -580.455 where: short stacking energy: -240.357 Base-Backbone interact. energy: 0.010 local terms energy: -308.961968 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -74.012 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -58.715 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1071.719183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.719183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.319183 (E_RNA) where: Base-Base interactions energy: -624.100 where: short stacking energy: -279.178 Base-Backbone interact. energy: -0.503 local terms energy: -297.717102 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -75.405 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -949.381883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.381883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.581883 (E_RNA) where: Base-Base interactions energy: -507.593 where: short stacking energy: -222.776 Base-Backbone interact. energy: -0.852 local terms energy: -295.137523 where: bonds (distance) C4'-P energy: -61.111 bonds (distance) P-C4' energy: -68.142 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -65.530 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -877.364419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.364419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.964419 (E_RNA) where: Base-Base interactions energy: -454.453 where: short stacking energy: -189.779 Base-Backbone interact. energy: -0.659 local terms energy: -272.852299 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -59.260 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: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -866.033674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.033674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.433674 (E_RNA) where: Base-Base interactions energy: -484.140 where: short stacking energy: -191.708 Base-Backbone interact. energy: 1.739 local terms energy: -236.032540 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -41.963 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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1377.046965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.046965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.846965 (E_RNA) where: Base-Base interactions energy: -853.614 where: short stacking energy: -354.516 Base-Backbone interact. energy: -2.545 local terms energy: -369.688211 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -74.183 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -114.244 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1318.398341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.398341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.998341 (E_RNA) where: Base-Base interactions energy: -806.821 where: short stacking energy: -345.106 Base-Backbone interact. energy: -0.342 local terms energy: -361.835434 where: bonds (distance) C4'-P energy: -65.699 bonds (distance) P-C4' energy: -72.552 flat angles C4'-P-C4' energy: -77.456 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -94.408 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: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1283.350694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.350694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.950694 (E_RNA) where: Base-Base interactions energy: -766.899 where: short stacking energy: -341.363 Base-Backbone interact. energy: 1.220 local terms energy: -368.271512 where: bonds (distance) C4'-P energy: -70.361 bonds (distance) P-C4' energy: -69.005 flat angles C4'-P-C4' energy: -67.754 flat angles P-C4'-P energy: -58.424 tors. eta vs tors. theta energy: -102.726 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: 340 Temperature: 1.050000 Total energy: -1179.929951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.929951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.529951 (E_RNA) where: Base-Base interactions energy: -683.723 where: short stacking energy: -290.396 Base-Backbone interact. energy: -1.869 local terms energy: -344.938322 where: bonds (distance) C4'-P energy: -70.697 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -74.461 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -88.719 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: 340 Temperature: 1.100000 Total energy: -1108.852900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.852900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.252900 (E_RNA) where: Base-Base interactions energy: -649.465 where: short stacking energy: -273.008 Base-Backbone interact. energy: -1.402 local terms energy: -310.385913 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -66.962 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -75.072 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1061.293272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.293272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.893272 (E_RNA) where: Base-Base interactions energy: -616.733 where: short stacking energy: -271.425 Base-Backbone interact. energy: 0.064 local terms energy: -295.224955 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -68.479 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -75.148 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: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1053.490347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.490347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.890347 (E_RNA) where: Base-Base interactions energy: -609.061 where: short stacking energy: -272.054 Base-Backbone interact. energy: -1.704 local terms energy: -295.124932 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -75.374 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -976.314750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.314750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.914750 (E_RNA) where: Base-Base interactions energy: -548.650 where: short stacking energy: -224.059 Base-Backbone interact. energy: -0.348 local terms energy: -277.917472 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -66.893 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -60.786 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: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -872.998699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.998699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.798699 (E_RNA) where: Base-Base interactions energy: -463.874 where: short stacking energy: -200.194 Base-Backbone interact. energy: -0.609 local terms energy: -257.315950 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -37.782 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -886.619155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.619155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.419155 (E_RNA) where: Base-Base interactions energy: -480.989 where: short stacking energy: -198.155 Base-Backbone interact. energy: -1.125 local terms energy: -253.305510 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -52.461 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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1374.829152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.829152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.229152 (E_RNA) where: Base-Base interactions energy: -845.491 where: short stacking energy: -365.851 Base-Backbone interact. energy: -1.060 local terms energy: -380.677618 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -71.063 flat angles C4'-P-C4' energy: -80.999 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -115.153 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1312.846969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.846969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.446969 (E_RNA) where: Base-Base interactions energy: -803.669 where: short stacking energy: -341.599 Base-Backbone interact. energy: -1.049 local terms energy: -358.728379 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -72.790 flat angles C4'-P-C4' energy: -75.732 flat angles P-C4'-P energy: -47.963 tors. eta vs tors. theta energy: -96.792 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: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1281.917646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.917646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.117646 (E_RNA) where: Base-Base interactions energy: -766.769 where: short stacking energy: -343.380 Base-Backbone interact. energy: -1.810 local terms energy: -367.538453 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -67.357 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -52.610 tors. eta vs tors. theta energy: -108.225 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1174.909376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.909376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.709376 (E_RNA) where: Base-Base interactions energy: -672.138 where: short stacking energy: -306.747 Base-Backbone interact. energy: -1.240 local terms energy: -350.331880 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -77.553 flat angles C4'-P-C4' energy: -74.621 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -90.709 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1135.567536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.567536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.167536 (E_RNA) where: Base-Base interactions energy: -663.966 where: short stacking energy: -298.161 Base-Backbone interact. energy: -0.402 local terms energy: -321.800120 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -62.259 flat angles C4'-P-C4' energy: -78.498 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -84.026 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1099.276571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.276571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.276571 (E_RNA) where: Base-Base interactions energy: -654.072 where: short stacking energy: -273.405 Base-Backbone interact. energy: -0.972 local terms energy: -300.232604 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -70.976 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -78.942 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1074.662531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.662531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.462531 (E_RNA) where: Base-Base interactions energy: -625.971 where: short stacking energy: -268.672 Base-Backbone interact. energy: -1.172 local terms energy: -296.319943 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -70.144 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -68.194 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -900.206174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.206174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.606174 (E_RNA) where: Base-Base interactions energy: -494.683 where: short stacking energy: -213.917 Base-Backbone interact. energy: -1.832 local terms energy: -256.091959 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -62.448 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -46.855 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: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -921.729992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.129992 (E_RNA) where: Base-Base interactions energy: -509.454 where: short stacking energy: -230.728 Base-Backbone interact. energy: -0.490 local terms energy: -264.185417 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -61.530 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: 341 Temperature: 1.350000 Total energy: -874.775243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.775243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.175243 (E_RNA) where: Base-Base interactions energy: -471.553 where: short stacking energy: -192.510 Base-Backbone interact. energy: -0.006 local terms energy: -255.616430 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -41.685 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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1383.429842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.429842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.029842 (E_RNA) where: Base-Base interactions energy: -846.336 where: short stacking energy: -354.858 Base-Backbone interact. energy: -1.433 local terms energy: -386.260740 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -83.184 flat angles P-C4'-P energy: -55.741 tors. eta vs tors. theta energy: -113.550 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: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1295.314293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.314293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.114293 (E_RNA) where: Base-Base interactions energy: -809.587 where: short stacking energy: -345.773 Base-Backbone interact. energy: 4.018 local terms energy: -338.545298 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -74.710 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -91.339 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: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1291.137642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.137642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.737642 (E_RNA) where: Base-Base interactions energy: -786.796 where: short stacking energy: -339.077 Base-Backbone interact. energy: -0.578 local terms energy: -354.364201 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -105.320 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: 342 Temperature: 1.050000 Total energy: -1195.696845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.696845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.296845 (E_RNA) where: Base-Base interactions energy: -681.720 where: short stacking energy: -299.706 Base-Backbone interact. energy: -0.816 local terms energy: -363.760558 where: bonds (distance) C4'-P energy: -76.714 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -76.592 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -92.579 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1109.608194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.608194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.208194 (E_RNA) where: Base-Base interactions energy: -646.061 where: short stacking energy: -275.370 Base-Backbone interact. energy: 3.158 local terms energy: -317.305011 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -77.376 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1073.067792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.067792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.867792 (E_RNA) where: Base-Base interactions energy: -618.001 where: short stacking energy: -263.637 Base-Backbone interact. energy: -0.376 local terms energy: -303.490803 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -72.489 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1053.662934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.662934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.462934 (E_RNA) where: Base-Base interactions energy: -630.102 where: short stacking energy: -267.255 Base-Backbone interact. energy: -1.200 local terms energy: -271.160548 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -63.349 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -63.691 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -911.091709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.091709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.691709 (E_RNA) where: Base-Base interactions energy: -494.439 where: short stacking energy: -212.087 Base-Backbone interact. energy: -0.920 local terms energy: -266.333339 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -44.216 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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -884.934345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.934345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.334345 (E_RNA) where: Base-Base interactions energy: -489.120 where: short stacking energy: -207.307 Base-Backbone interact. energy: -0.318 local terms energy: -247.896478 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -52.832 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: 342 Temperature: 1.350000 Total energy: -874.985130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.985130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.585130 (E_RNA) where: Base-Base interactions energy: -477.827 where: short stacking energy: -209.944 Base-Backbone interact. energy: -1.544 local terms energy: -246.214867 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -50.578 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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1392.172974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.172974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.572974 (E_RNA) where: Base-Base interactions energy: -874.920 where: short stacking energy: -361.271 Base-Backbone interact. energy: 6.907 local terms energy: -376.560026 where: bonds (distance) C4'-P energy: -64.254 bonds (distance) P-C4' energy: -67.365 flat angles C4'-P-C4' energy: -78.504 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -113.448 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1296.458975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.458975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.258975 (E_RNA) where: Base-Base interactions energy: -788.210 where: short stacking energy: -339.321 Base-Backbone interact. energy: -1.817 local terms energy: -355.232324 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -81.138 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -98.612 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: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1301.118914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.118914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.918914 (E_RNA) where: Base-Base interactions energy: -807.816 where: short stacking energy: -343.353 Base-Backbone interact. energy: -1.848 local terms energy: -340.255748 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -66.396 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -99.278 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1190.990293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.990293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.190293 (E_RNA) where: Base-Base interactions energy: -688.668 where: short stacking energy: -304.954 Base-Backbone interact. energy: 0.459 local terms energy: -356.981065 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -78.024 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -90.104 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1124.965956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.965956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.565956 (E_RNA) where: Base-Base interactions energy: -646.773 where: short stacking energy: -273.359 Base-Backbone interact. energy: -0.837 local terms energy: -327.955580 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -73.756 flat angles C4'-P-C4' energy: -71.466 flat angles P-C4'-P energy: -49.035 tors. eta vs tors. theta energy: -76.992 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1075.261269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.261269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.661269 (E_RNA) where: Base-Base interactions energy: -620.945 where: short stacking energy: -285.132 Base-Backbone interact. energy: -0.803 local terms energy: -305.913488 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -75.179 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1034.419817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.419817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.019817 (E_RNA) where: Base-Base interactions energy: -612.497 where: short stacking energy: -275.882 Base-Backbone interact. energy: 0.338 local terms energy: -272.861370 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -66.017 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -961.285210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.285210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.085210 (E_RNA) where: Base-Base interactions energy: -532.254 where: short stacking energy: -232.928 Base-Backbone interact. energy: 1.850 local terms energy: -279.680831 where: bonds (distance) C4'-P energy: -64.239 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -60.371 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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -884.197651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.197651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.797651 (E_RNA) where: Base-Base interactions energy: -481.491 where: short stacking energy: -198.480 Base-Backbone interact. energy: -0.647 local terms energy: -252.659810 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -41.582 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -869.874370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.874370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.074370 (E_RNA) where: Base-Base interactions energy: -466.769 where: short stacking energy: -201.944 Base-Backbone interact. energy: 1.005 local terms energy: -258.310374 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -46.661 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1403.569111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.569111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.369111 (E_RNA) where: Base-Base interactions energy: -866.866 where: short stacking energy: -364.111 Base-Backbone interact. energy: 0.506 local terms energy: -386.008754 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -86.549 flat angles P-C4'-P energy: -63.788 tors. eta vs tors. theta energy: -107.437 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1323.843190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.843190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.443190 (E_RNA) where: Base-Base interactions energy: -804.664 where: short stacking energy: -339.670 Base-Backbone interact. energy: -1.254 local terms energy: -368.524536 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -83.934 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -99.387 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1295.018905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.018905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.418905 (E_RNA) where: Base-Base interactions energy: -794.262 where: short stacking energy: -327.826 Base-Backbone interact. energy: 0.019 local terms energy: -353.175815 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -100.110 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: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1209.950586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.950586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.750586 (E_RNA) where: Base-Base interactions energy: -724.065 where: short stacking energy: -314.587 Base-Backbone interact. energy: 0.053 local terms energy: -334.738216 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -55.247 flat angles C4'-P-C4' energy: -77.827 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -91.224 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1121.913166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.913166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.513166 (E_RNA) where: Base-Base interactions energy: -643.559 where: short stacking energy: -284.603 Base-Backbone interact. energy: -0.258 local terms energy: -328.695481 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -62.819 flat angles C4'-P-C4' energy: -76.677 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -75.363 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1105.524120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.524120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.124120 (E_RNA) where: Base-Base interactions energy: -656.129 where: short stacking energy: -284.679 Base-Backbone interact. energy: -0.829 local terms energy: -299.166621 where: bonds (distance) C4'-P energy: -61.468 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -71.765 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -71.828 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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1051.516612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.516612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.916612 (E_RNA) where: Base-Base interactions energy: -602.692 where: short stacking energy: -255.316 Base-Backbone interact. energy: -1.303 local terms energy: -299.921675 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -73.988 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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -988.188809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.388809 (E_RNA) where: Base-Base interactions energy: -565.256 where: short stacking energy: -240.383 Base-Backbone interact. energy: 0.893 local terms energy: -278.025871 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -60.446 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -905.138562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.138562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.738562 (E_RNA) where: Base-Base interactions energy: -503.176 where: short stacking energy: -216.622 Base-Backbone interact. energy: 1.348 local terms energy: -253.910320 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -58.688 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: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -854.722825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.722825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.722825 (E_RNA) where: Base-Base interactions energy: -471.103 where: short stacking energy: -211.712 Base-Backbone interact. energy: 0.567 local terms energy: -240.187384 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -43.912 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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1389.812239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.812239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.612239 (E_RNA) where: Base-Base interactions energy: -847.039 where: short stacking energy: -356.909 Base-Backbone interact. energy: -1.902 local terms energy: -389.671609 where: bonds (distance) C4'-P energy: -78.882 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -81.352 flat angles P-C4'-P energy: -57.956 tors. eta vs tors. theta energy: -109.950 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: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1332.265406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.265406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.665406 (E_RNA) where: Base-Base interactions energy: -810.500 where: short stacking energy: -366.690 Base-Backbone interact. energy: -1.110 local terms energy: -373.056005 where: bonds (distance) C4'-P energy: -66.743 bonds (distance) P-C4' energy: -77.399 flat angles C4'-P-C4' energy: -80.282 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -97.520 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1280.477581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.477581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.077581 (E_RNA) where: Base-Base interactions energy: -787.746 where: short stacking energy: -340.513 Base-Backbone interact. energy: -1.314 local terms energy: -342.017732 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -65.957 flat angles C4'-P-C4' energy: -72.960 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -100.484 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: 345 Temperature: 1.050000 Total energy: -1190.139769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.139769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.739769 (E_RNA) where: Base-Base interactions energy: -702.543 where: short stacking energy: -298.594 Base-Backbone interact. energy: -0.407 local terms energy: -337.790172 where: bonds (distance) C4'-P energy: -73.005 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -86.762 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: 345 Temperature: 1.100000 Total energy: -1118.715086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.715086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.515086 (E_RNA) where: Base-Base interactions energy: -658.432 where: short stacking energy: -293.457 Base-Backbone interact. energy: 2.993 local terms energy: -312.076477 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -69.961 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -79.269 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1093.111671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.111671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.711671 (E_RNA) where: Base-Base interactions energy: -642.593 where: short stacking energy: -283.232 Base-Backbone interact. energy: -0.609 local terms energy: -300.509977 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -85.443 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1031.274444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.274444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.074444 (E_RNA) where: Base-Base interactions energy: -594.912 where: short stacking energy: -252.042 Base-Backbone interact. energy: -2.143 local terms energy: -283.018740 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -65.204 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: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -955.196122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.196122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.796122 (E_RNA) where: Base-Base interactions energy: -524.777 where: short stacking energy: -229.115 Base-Backbone interact. energy: 0.725 local terms energy: -281.743995 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -61.988 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -911.991605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.991605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.391605 (E_RNA) where: Base-Base interactions energy: -511.615 where: short stacking energy: -212.281 Base-Backbone interact. energy: -1.307 local terms energy: -260.469503 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -49.640 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: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -866.711199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.711199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.311199 (E_RNA) where: Base-Base interactions energy: -451.332 where: short stacking energy: -200.060 Base-Backbone interact. energy: -2.059 local terms energy: -263.919342 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -51.268 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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1364.856284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.856284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.456284 (E_RNA) where: Base-Base interactions energy: -833.856 where: short stacking energy: -353.276 Base-Backbone interact. energy: -0.840 local terms energy: -380.760533 where: bonds (distance) C4'-P energy: -68.256 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -85.021 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -106.670 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: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1333.469054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.469054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.869054 (E_RNA) where: Base-Base interactions energy: -818.765 where: short stacking energy: -349.262 Base-Backbone interact. energy: -1.730 local terms energy: -365.374671 where: bonds (distance) C4'-P energy: -62.404 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -77.449 flat angles P-C4'-P energy: -55.233 tors. eta vs tors. theta energy: -102.232 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1296.210710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.210710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.010710 (E_RNA) where: Base-Base interactions energy: -788.349 where: short stacking energy: -348.328 Base-Backbone interact. energy: -0.772 local terms energy: -355.889308 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -98.347 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: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1206.884293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.884293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.484293 (E_RNA) where: Base-Base interactions energy: -706.258 where: short stacking energy: -308.197 Base-Backbone interact. energy: -0.349 local terms energy: -350.877233 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -73.293 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -92.414 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1138.529873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.529873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.929873 (E_RNA) where: Base-Base interactions energy: -683.457 where: short stacking energy: -285.380 Base-Backbone interact. energy: -0.978 local terms energy: -306.494894 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -65.670 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -75.746 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1083.977401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.977401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.377401 (E_RNA) where: Base-Base interactions energy: -619.598 where: short stacking energy: -256.139 Base-Backbone interact. energy: 2.379 local terms energy: -319.158695 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -75.539 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1056.441272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.441272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.241272 (E_RNA) where: Base-Base interactions energy: -618.180 where: short stacking energy: -254.938 Base-Backbone interact. energy: -0.437 local terms energy: -295.624166 where: bonds (distance) C4'-P energy: -58.996 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -65.537 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -64.932 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -915.393039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.393039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.193039 (E_RNA) where: Base-Base interactions energy: -482.569 where: short stacking energy: -204.498 Base-Backbone interact. energy: -0.398 local terms energy: -281.225798 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -69.703 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -45.059 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -880.041814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.041814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.641814 (E_RNA) where: Base-Base interactions energy: -492.408 where: short stacking energy: -222.623 Base-Backbone interact. energy: -1.176 local terms energy: -237.057817 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -64.554 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -45.210 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: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -845.390037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.390037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.390037 (E_RNA) where: Base-Base interactions energy: -469.676 where: short stacking energy: -206.497 Base-Backbone interact. energy: 1.642 local terms energy: -233.356300 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -38.463 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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1382.826000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.826000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.226000 (E_RNA) where: Base-Base interactions energy: -858.253 where: short stacking energy: -355.243 Base-Backbone interact. energy: -1.777 local terms energy: -375.195956 where: bonds (distance) C4'-P energy: -67.391 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -75.761 flat angles P-C4'-P energy: -58.605 tors. eta vs tors. theta energy: -108.668 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: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1310.430191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.430191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.830191 (E_RNA) where: Base-Base interactions energy: -822.806 where: short stacking energy: -349.839 Base-Backbone interact. energy: 0.093 local terms energy: -340.117319 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -67.429 flat angles C4'-P-C4' energy: -76.622 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -104.226 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1290.762503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.762503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.562503 (E_RNA) where: Base-Base interactions energy: -796.347 where: short stacking energy: -350.410 Base-Backbone interact. energy: 0.239 local terms energy: -343.454638 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -102.900 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1205.201439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.201439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.601439 (E_RNA) where: Base-Base interactions energy: -717.587 where: short stacking energy: -319.868 Base-Backbone interact. energy: -0.712 local terms energy: -339.301684 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -64.258 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -100.861 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1135.480752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.480752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.680752 (E_RNA) where: Base-Base interactions energy: -660.481 where: short stacking energy: -285.440 Base-Backbone interact. energy: 0.382 local terms energy: -329.581758 where: bonds (distance) C4'-P energy: -69.602 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -80.749 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1072.095852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.095852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.695852 (E_RNA) where: Base-Base interactions energy: -635.551 where: short stacking energy: -291.049 Base-Backbone interact. energy: -0.462 local terms energy: -286.682874 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -71.532 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1048.813383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.813383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.413383 (E_RNA) where: Base-Base interactions energy: -610.182 where: short stacking energy: -266.589 Base-Backbone interact. energy: -1.102 local terms energy: -288.129902 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -74.637 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -892.076835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.076835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.876835 (E_RNA) where: Base-Base interactions energy: -483.543 where: short stacking energy: -204.764 Base-Backbone interact. energy: -1.223 local terms energy: -256.110868 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -43.245 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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -888.200280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.200280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.800280 (E_RNA) where: Base-Base interactions energy: -492.306 where: short stacking energy: -210.177 Base-Backbone interact. energy: -1.057 local terms energy: -245.436897 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -62.737 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -43.942 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: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -859.711786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.711786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.511786 (E_RNA) where: Base-Base interactions energy: -483.623 where: short stacking energy: -214.000 Base-Backbone interact. energy: -3.084 local terms energy: -230.805049 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -38.356 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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1377.162527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.162527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.562527 (E_RNA) where: Base-Base interactions energy: -852.334 where: short stacking energy: -344.538 Base-Backbone interact. energy: -1.055 local terms energy: -376.173082 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -70.462 flat angles P-C4'-P energy: -49.094 tors. eta vs tors. theta energy: -117.420 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1292.339196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.339196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.139196 (E_RNA) where: Base-Base interactions energy: -788.324 where: short stacking energy: -330.544 Base-Backbone interact. energy: -0.039 local terms energy: -352.775999 where: bonds (distance) C4'-P energy: -77.268 bonds (distance) P-C4' energy: -68.939 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -100.726 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1291.083529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.083529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.883529 (E_RNA) where: Base-Base interactions energy: -798.562 where: short stacking energy: -330.453 Base-Backbone interact. energy: 3.732 local terms energy: -345.052906 where: bonds (distance) C4'-P energy: -62.317 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -96.402 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: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1170.325061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.325061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.125061 (E_RNA) where: Base-Base interactions energy: -690.075 where: short stacking energy: -307.145 Base-Backbone interact. energy: 3.243 local terms energy: -332.293173 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -70.719 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -84.961 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1142.857171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.857171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.657171 (E_RNA) where: Base-Base interactions energy: -665.173 where: short stacking energy: -285.203 Base-Backbone interact. energy: -1.621 local terms energy: -324.863438 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -62.687 flat angles C4'-P-C4' energy: -71.803 flat angles P-C4'-P energy: -49.947 tors. eta vs tors. theta energy: -79.286 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1082.890982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.890982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.490982 (E_RNA) where: Base-Base interactions energy: -641.962 where: short stacking energy: -270.658 Base-Backbone interact. energy: -2.133 local terms energy: -289.395601 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -77.801 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1059.103209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.103209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.703209 (E_RNA) where: Base-Base interactions energy: -604.085 where: short stacking energy: -264.708 Base-Backbone interact. energy: -0.040 local terms energy: -305.579040 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -70.561 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -73.961 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -936.585190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.585190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.785190 (E_RNA) where: Base-Base interactions energy: -535.637 where: short stacking energy: -238.500 Base-Backbone interact. energy: 0.800 local terms energy: -255.948185 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -64.573 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -44.640 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -919.646947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.646947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.246947 (E_RNA) where: Base-Base interactions energy: -501.363 where: short stacking energy: -209.199 Base-Backbone interact. energy: -1.172 local terms energy: -267.711515 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -49.939 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -875.844553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.844553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.444553 (E_RNA) where: Base-Base interactions energy: -492.582 where: short stacking energy: -202.734 Base-Backbone interact. energy: -0.494 local terms energy: -233.369466 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -42.554 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: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1392.584198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.584198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.184198 (E_RNA) where: Base-Base interactions energy: -864.709 where: short stacking energy: -366.788 Base-Backbone interact. energy: -0.525 local terms energy: -377.950425 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -114.735 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1315.718866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.718866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.318866 (E_RNA) where: Base-Base interactions energy: -806.525 where: short stacking energy: -353.329 Base-Backbone interact. energy: -0.893 local terms energy: -358.900655 where: bonds (distance) C4'-P energy: -73.605 bonds (distance) P-C4' energy: -64.677 flat angles C4'-P-C4' energy: -74.344 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -102.478 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1261.004032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.004032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.804032 (E_RNA) where: Base-Base interactions energy: -777.788 where: short stacking energy: -316.475 Base-Backbone interact. energy: -0.525 local terms energy: -331.490659 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -76.792 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -83.394 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1184.131445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.131445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.731445 (E_RNA) where: Base-Base interactions energy: -708.596 where: short stacking energy: -310.276 Base-Backbone interact. energy: -0.868 local terms energy: -325.267095 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -74.217 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -89.302 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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1139.509066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.509066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.909066 (E_RNA) where: Base-Base interactions energy: -667.007 where: short stacking energy: -307.710 Base-Backbone interact. energy: -0.340 local terms energy: -324.562703 where: bonds (distance) C4'-P energy: -69.358 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -93.947 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: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1055.471875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.471875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.271875 (E_RNA) where: Base-Base interactions energy: -605.877 where: short stacking energy: -265.198 Base-Backbone interact. energy: -0.686 local terms energy: -297.708978 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -68.611 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -71.556 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1060.289623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.289623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.289623 (E_RNA) where: Base-Base interactions energy: -622.665 where: short stacking energy: -259.465 Base-Backbone interact. energy: -0.439 local terms energy: -293.185748 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -65.279 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -74.687 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: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -939.160939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.160939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.960939 (E_RNA) where: Base-Base interactions energy: -509.146 where: short stacking energy: -235.007 Base-Backbone interact. energy: -1.157 local terms energy: -277.657496 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -61.390 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -921.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.542184 (E_RNA) where: Base-Base interactions energy: -496.751 where: short stacking energy: -218.260 Base-Backbone interact. energy: 1.686 local terms energy: -278.476677 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -68.454 flat angles P-C4'-P energy: -45.844 tors. eta vs tors. theta energy: -50.103 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -864.185073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.185073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.785073 (E_RNA) where: Base-Base interactions energy: -485.497 where: short stacking energy: -211.424 Base-Backbone interact. energy: 0.157 local terms energy: -238.444917 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -54.895 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1338.735281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.735281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.535281 (E_RNA) where: Base-Base interactions energy: -817.224 where: short stacking energy: -338.207 Base-Backbone interact. energy: -0.482 local terms energy: -369.828559 where: bonds (distance) C4'-P energy: -68.842 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -77.917 flat angles P-C4'-P energy: -54.073 tors. eta vs tors. theta energy: -107.832 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1353.895727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.895727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.295727 (E_RNA) where: Base-Base interactions energy: -827.236 where: short stacking energy: -354.463 Base-Backbone interact. energy: -1.325 local terms energy: -377.735004 where: bonds (distance) C4'-P energy: -67.309 bonds (distance) P-C4' energy: -71.478 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -108.344 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1276.063215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.063215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.863215 (E_RNA) where: Base-Base interactions energy: -774.552 where: short stacking energy: -327.666 Base-Backbone interact. energy: -1.154 local terms energy: -349.156818 where: bonds (distance) C4'-P energy: -61.469 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -94.178 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1180.608420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.608420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.208420 (E_RNA) where: Base-Base interactions energy: -696.016 where: short stacking energy: -301.511 Base-Backbone interact. energy: 1.070 local terms energy: -336.262174 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -71.681 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -84.742 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1131.849579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.849579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.849579 (E_RNA) where: Base-Base interactions energy: -664.811 where: short stacking energy: -296.267 Base-Backbone interact. energy: 0.209 local terms energy: -323.247615 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -90.002 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1063.104063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.104063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.904063 (E_RNA) where: Base-Base interactions energy: -606.329 where: short stacking energy: -261.751 Base-Backbone interact. energy: 2.029 local terms energy: -307.604156 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -73.543 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -63.698 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -930.426152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.426152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.026152 (E_RNA) where: Base-Base interactions energy: -508.228 where: short stacking energy: -216.329 Base-Backbone interact. energy: -0.220 local terms energy: -272.578562 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -51.482 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1024.643947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.643947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.043947 (E_RNA) where: Base-Base interactions energy: -601.402 where: short stacking energy: -252.890 Base-Backbone interact. energy: -0.897 local terms energy: -274.743983 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -59.140 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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -866.986869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.986869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.186869 (E_RNA) where: Base-Base interactions energy: -470.595 where: short stacking energy: -205.998 Base-Backbone interact. energy: 1.238 local terms energy: -251.830116 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -67.893 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -40.736 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: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -855.614016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.614016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.214016 (E_RNA) where: Base-Base interactions energy: -467.026 where: short stacking energy: -185.587 Base-Backbone interact. energy: -0.196 local terms energy: -238.992561 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -35.836 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1365.990590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.990590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.590590 (E_RNA) where: Base-Base interactions energy: -840.701 where: short stacking energy: -368.929 Base-Backbone interact. energy: -3.222 local terms energy: -372.667130 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -78.117 flat angles P-C4'-P energy: -59.216 tors. eta vs tors. theta energy: -106.658 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1361.324450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.324450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.124450 (E_RNA) where: Base-Base interactions energy: -825.913 where: short stacking energy: -348.643 Base-Backbone interact. energy: -1.923 local terms energy: -382.288468 where: bonds (distance) C4'-P energy: -67.693 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -80.583 flat angles P-C4'-P energy: -55.577 tors. eta vs tors. theta energy: -107.579 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1266.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.244250 (E_RNA) where: Base-Base interactions energy: -774.073 where: short stacking energy: -308.840 Base-Backbone interact. energy: 0.321 local terms energy: -345.492214 where: bonds (distance) C4'-P energy: -66.549 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -71.271 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -92.376 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: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1218.304724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.304724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.704724 (E_RNA) where: Base-Base interactions energy: -719.239 where: short stacking energy: -312.118 Base-Backbone interact. energy: 0.758 local terms energy: -352.223773 where: bonds (distance) C4'-P energy: -63.736 bonds (distance) P-C4' energy: -78.220 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -93.246 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1144.451315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.451315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.851315 (E_RNA) where: Base-Base interactions energy: -653.599 where: short stacking energy: -290.503 Base-Backbone interact. energy: -0.708 local terms energy: -342.544172 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -60.915 flat angles C4'-P-C4' energy: -73.544 flat angles P-C4'-P energy: -57.145 tors. eta vs tors. theta energy: -87.346 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: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1075.320727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.320727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.720727 (E_RNA) where: Base-Base interactions energy: -631.606 where: short stacking energy: -272.019 Base-Backbone interact. energy: -1.631 local terms energy: -294.484522 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -73.365 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -925.471959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.471959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.871959 (E_RNA) where: Base-Base interactions energy: -515.638 where: short stacking energy: -224.050 Base-Backbone interact. energy: -0.281 local terms energy: -261.952674 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -73.024 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -40.539 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -975.234584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.234584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.834584 (E_RNA) where: Base-Base interactions energy: -570.460 where: short stacking energy: -247.672 Base-Backbone interact. energy: -0.683 local terms energy: -254.692157 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -54.371 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: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -894.182987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.182987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.382987 (E_RNA) where: Base-Base interactions energy: -486.793 where: short stacking energy: -198.990 Base-Backbone interact. energy: -1.046 local terms energy: -260.543558 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -49.716 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -855.973061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.973061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.573061 (E_RNA) where: Base-Base interactions energy: -479.419 where: short stacking energy: -195.417 Base-Backbone interact. energy: -1.826 local terms energy: -225.327671 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -40.415 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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1364.903294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.903294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.703294 (E_RNA) where: Base-Base interactions energy: -829.918 where: short stacking energy: -361.125 Base-Backbone interact. energy: -1.497 local terms energy: -382.288138 where: bonds (distance) C4'-P energy: -69.319 bonds (distance) P-C4' energy: -70.613 flat angles C4'-P-C4' energy: -77.776 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -109.928 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1336.996250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.996250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.596250 (E_RNA) where: Base-Base interactions energy: -828.906 where: short stacking energy: -336.768 Base-Backbone interact. energy: -0.502 local terms energy: -358.188255 where: bonds (distance) C4'-P energy: -66.603 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -101.350 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1273.981449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.981449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.781449 (E_RNA) where: Base-Base interactions energy: -757.229 where: short stacking energy: -307.176 Base-Backbone interact. energy: -0.443 local terms energy: -365.109348 where: bonds (distance) C4'-P energy: -74.011 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -80.736 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -93.824 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1217.740816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.740816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.540816 (E_RNA) where: Base-Base interactions energy: -718.150 where: short stacking energy: -320.397 Base-Backbone interact. energy: -1.014 local terms energy: -347.377380 where: bonds (distance) C4'-P energy: -66.399 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -74.189 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -92.565 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1146.849961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.849961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.449961 (E_RNA) where: Base-Base interactions energy: -672.986 where: short stacking energy: -297.707 Base-Backbone interact. energy: -1.144 local terms energy: -323.319939 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -79.104 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -80.967 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1086.967942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.967942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.367942 (E_RNA) where: Base-Base interactions energy: -620.022 where: short stacking energy: -272.840 Base-Backbone interact. energy: 0.112 local terms energy: -319.457990 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -72.341 flat angles P-C4'-P energy: -53.231 tors. eta vs tors. theta energy: -81.145 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1020.306584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.306584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.106584 (E_RNA) where: Base-Base interactions energy: -578.138 where: short stacking energy: -239.707 Base-Backbone interact. energy: -1.578 local terms energy: -289.390402 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -72.266 flat angles C4'-P-C4' energy: -68.623 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -55.013 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -922.158366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.158366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.758366 (E_RNA) where: Base-Base interactions energy: -502.951 where: short stacking energy: -208.549 Base-Backbone interact. energy: 1.923 local terms energy: -271.730665 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -57.794 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -924.774758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.774758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.774758 (E_RNA) where: Base-Base interactions energy: -510.564 where: short stacking energy: -213.584 Base-Backbone interact. energy: 0.129 local terms energy: -270.340116 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -71.507 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -51.261 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -852.512276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.512276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.312276 (E_RNA) where: Base-Base interactions energy: -468.010 where: short stacking energy: -187.617 Base-Backbone interact. energy: 0.918 local terms energy: -234.220015 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -47.943 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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1374.056564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.056564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.856564 (E_RNA) where: Base-Base interactions energy: -835.044 where: short stacking energy: -356.149 Base-Backbone interact. energy: 0.838 local terms energy: -388.650247 where: bonds (distance) C4'-P energy: -67.792 bonds (distance) P-C4' energy: -75.713 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -57.496 tors. eta vs tors. theta energy: -108.381 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1359.570470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.570470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.370470 (E_RNA) where: Base-Base interactions energy: -841.796 where: short stacking energy: -356.176 Base-Backbone interact. energy: -0.555 local terms energy: -366.020368 where: bonds (distance) C4'-P energy: -65.163 bonds (distance) P-C4' energy: -71.962 flat angles C4'-P-C4' energy: -78.629 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -103.254 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1283.545135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.545135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.945135 (E_RNA) where: Base-Base interactions energy: -783.360 where: short stacking energy: -339.599 Base-Backbone interact. energy: -0.826 local terms energy: -351.758815 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -98.612 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: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1182.891681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.891681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.691681 (E_RNA) where: Base-Base interactions energy: -689.747 where: short stacking energy: -302.483 Base-Backbone interact. energy: -0.854 local terms energy: -341.090061 where: bonds (distance) C4'-P energy: -73.419 bonds (distance) P-C4' energy: -69.193 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -80.748 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1139.152029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.152029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.752029 (E_RNA) where: Base-Base interactions energy: -670.332 where: short stacking energy: -296.936 Base-Backbone interact. energy: 0.509 local terms energy: -319.929519 where: bonds (distance) C4'-P energy: -67.685 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -64.971 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -92.553 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1090.330193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.330193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.730193 (E_RNA) where: Base-Base interactions energy: -613.956 where: short stacking energy: -268.863 Base-Backbone interact. energy: -0.407 local terms energy: -328.366753 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -61.633 flat angles C4'-P-C4' energy: -62.508 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -86.027 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1023.781859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.781859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.181859 (E_RNA) where: Base-Base interactions energy: -597.985 where: short stacking energy: -261.747 Base-Backbone interact. energy: 3.947 local terms energy: -282.143650 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -66.210 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: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -923.373868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.373868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.373868 (E_RNA) where: Base-Base interactions energy: -505.473 where: short stacking energy: -210.562 Base-Backbone interact. energy: -0.494 local terms energy: -273.406725 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -54.454 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -883.212400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.212400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.612400 (E_RNA) where: Base-Base interactions energy: -489.294 where: short stacking energy: -215.442 Base-Backbone interact. energy: 5.845 local terms energy: -252.163213 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -44.323 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: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -843.246616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.246616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.046616 (E_RNA) where: Base-Base interactions energy: -448.774 where: short stacking energy: -189.548 Base-Backbone interact. energy: -0.316 local terms energy: -242.956099 where: bonds (distance) C4'-P energy: -61.944 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -28.653 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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1410.968176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.968176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.768176 (E_RNA) where: Base-Base interactions energy: -863.031 where: short stacking energy: -364.756 Base-Backbone interact. energy: -2.225 local terms energy: -394.513008 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -68.955 flat angles C4'-P-C4' energy: -84.962 flat angles P-C4'-P energy: -56.494 tors. eta vs tors. theta energy: -110.894 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1325.360478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.360478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.960478 (E_RNA) where: Base-Base interactions energy: -825.495 where: short stacking energy: -345.256 Base-Backbone interact. energy: 1.632 local terms energy: -352.097684 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -70.836 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -101.090 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1307.554150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.554150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.354150 (E_RNA) where: Base-Base interactions energy: -810.538 where: short stacking energy: -346.856 Base-Backbone interact. energy: -0.693 local terms energy: -345.123129 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -75.424 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -95.796 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: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1196.953688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.953688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.153688 (E_RNA) where: Base-Base interactions energy: -702.036 where: short stacking energy: -299.586 Base-Backbone interact. energy: 0.162 local terms energy: -349.279329 where: bonds (distance) C4'-P energy: -67.638 bonds (distance) P-C4' energy: -76.297 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -91.026 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: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1134.349062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.349062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.149062 (E_RNA) where: Base-Base interactions energy: -653.006 where: short stacking energy: -306.654 Base-Backbone interact. energy: 1.995 local terms energy: -332.137510 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -64.032 flat angles C4'-P-C4' energy: -77.040 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -95.842 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1088.927688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.927688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.527688 (E_RNA) where: Base-Base interactions energy: -636.168 where: short stacking energy: -275.583 Base-Backbone interact. energy: -0.385 local terms energy: -302.974329 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -73.893 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: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -997.683546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.683546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.083546 (E_RNA) where: Base-Base interactions energy: -568.758 where: short stacking energy: -238.571 Base-Backbone interact. energy: -0.367 local terms energy: -280.958395 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -62.002 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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -912.998759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.998759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.398759 (E_RNA) where: Base-Base interactions energy: -500.724 where: short stacking energy: -224.313 Base-Backbone interact. energy: 0.022 local terms energy: -264.696777 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -46.980 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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -881.460240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.460240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.660240 (E_RNA) where: Base-Base interactions energy: -480.699 where: short stacking energy: -215.604 Base-Backbone interact. energy: -0.021 local terms energy: -254.940715 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -56.346 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -871.060035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.060035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.660035 (E_RNA) where: Base-Base interactions energy: -479.403 where: short stacking energy: -200.628 Base-Backbone interact. energy: 1.476 local terms energy: -243.733912 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -66.892 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -32.870 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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1391.254749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.254749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.854749 (E_RNA) where: Base-Base interactions energy: -852.186 where: short stacking energy: -356.957 Base-Backbone interact. energy: 0.485 local terms energy: -390.153355 where: bonds (distance) C4'-P energy: -67.505 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -82.781 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -111.159 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: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1332.098302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.098302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.898302 (E_RNA) where: Base-Base interactions energy: -814.923 where: short stacking energy: -355.828 Base-Backbone interact. energy: -0.820 local terms energy: -365.155914 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -51.655 tors. eta vs tors. theta energy: -104.243 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1293.432698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.432698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.832698 (E_RNA) where: Base-Base interactions energy: -796.810 where: short stacking energy: -346.442 Base-Backbone interact. energy: 1.377 local terms energy: -350.399891 where: bonds (distance) C4'-P energy: -65.173 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -95.129 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1170.469927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.469927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.269927 (E_RNA) where: Base-Base interactions energy: -704.010 where: short stacking energy: -290.634 Base-Backbone interact. energy: 0.642 local terms energy: -315.901869 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -83.953 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1124.060928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.060928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.660928 (E_RNA) where: Base-Base interactions energy: -638.882 where: short stacking energy: -264.300 Base-Backbone interact. energy: -1.679 local terms energy: -334.099073 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -73.009 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -81.321 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: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1070.556681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.556681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.156681 (E_RNA) where: Base-Base interactions energy: -633.316 where: short stacking energy: -276.817 Base-Backbone interact. energy: 0.120 local terms energy: -287.961488 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -69.114 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -994.864638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.864638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.264638 (E_RNA) where: Base-Base interactions energy: -544.925 where: short stacking energy: -251.941 Base-Backbone interact. energy: 0.575 local terms energy: -302.915305 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -70.449 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -920.362748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.362748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.162748 (E_RNA) where: Base-Base interactions energy: -499.602 where: short stacking energy: -224.822 Base-Backbone interact. energy: -2.572 local terms energy: -266.989164 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -61.793 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -875.117117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.117117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.717117 (E_RNA) where: Base-Base interactions energy: -479.671 where: short stacking energy: -201.299 Base-Backbone interact. energy: 3.770 local terms energy: -249.816300 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -49.070 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -861.959342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.959342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.759342 (E_RNA) where: Base-Base interactions energy: -471.180 where: short stacking energy: -197.330 Base-Backbone interact. energy: -1.288 local terms energy: -238.291804 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -39.389 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1386.595110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.595110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.995110 (E_RNA) where: Base-Base interactions energy: -846.891 where: short stacking energy: -364.288 Base-Backbone interact. energy: -1.206 local terms energy: -390.898013 where: bonds (distance) C4'-P energy: -74.763 bonds (distance) P-C4' energy: -69.699 flat angles C4'-P-C4' energy: -79.888 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -115.800 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1313.878523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.878523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.678523 (E_RNA) where: Base-Base interactions energy: -811.557 where: short stacking energy: -335.192 Base-Backbone interact. energy: -0.390 local terms energy: -350.731589 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -72.884 flat angles C4'-P-C4' energy: -70.181 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -98.637 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1302.361614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.361614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.561614 (E_RNA) where: Base-Base interactions energy: -784.321 where: short stacking energy: -339.086 Base-Backbone interact. energy: -2.073 local terms energy: -370.167579 where: bonds (distance) C4'-P energy: -74.754 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -78.891 flat angles P-C4'-P energy: -53.506 tors. eta vs tors. theta energy: -94.532 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1195.382991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.382991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.182991 (E_RNA) where: Base-Base interactions energy: -701.920 where: short stacking energy: -312.873 Base-Backbone interact. energy: 1.141 local terms energy: -343.403784 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -73.270 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -94.835 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: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1119.765702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.765702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.965702 (E_RNA) where: Base-Base interactions energy: -662.766 where: short stacking energy: -290.330 Base-Backbone interact. energy: -0.432 local terms energy: -310.767584 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -82.215 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1046.559233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.559233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.959233 (E_RNA) where: Base-Base interactions energy: -603.860 where: short stacking energy: -264.897 Base-Backbone interact. energy: 0.553 local terms energy: -295.651464 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -69.826 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: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -966.584621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.584621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.184621 (E_RNA) where: Base-Base interactions energy: -530.119 where: short stacking energy: -246.570 Base-Backbone interact. energy: -1.677 local terms energy: -285.389178 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -68.076 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -56.625 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -955.988831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.988831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.188831 (E_RNA) where: Base-Base interactions energy: -535.230 where: short stacking energy: -236.009 Base-Backbone interact. energy: -1.604 local terms energy: -273.354055 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -60.879 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: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -878.540956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.540956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.940956 (E_RNA) where: Base-Base interactions energy: -468.521 where: short stacking energy: -195.157 Base-Backbone interact. energy: -1.159 local terms energy: -261.261779 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -46.038 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: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -843.953920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.953920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.553920 (E_RNA) where: Base-Base interactions energy: -456.252 where: short stacking energy: -195.709 Base-Backbone interact. energy: -2.058 local terms energy: -236.244248 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -38.671 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1386.092878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.092878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.892878 (E_RNA) where: Base-Base interactions energy: -854.138 where: short stacking energy: -361.992 Base-Backbone interact. energy: -0.121 local terms energy: -380.633027 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -64.087 flat angles C4'-P-C4' energy: -80.530 flat angles P-C4'-P energy: -58.993 tors. eta vs tors. theta energy: -112.390 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: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1317.762776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.762776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.362776 (E_RNA) where: Base-Base interactions energy: -816.919 where: short stacking energy: -355.765 Base-Backbone interact. energy: -0.982 local terms energy: -350.461540 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -107.354 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1304.657829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.657829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.257829 (E_RNA) where: Base-Base interactions energy: -804.522 where: short stacking energy: -343.595 Base-Backbone interact. energy: -1.191 local terms energy: -349.545137 where: bonds (distance) C4'-P energy: -64.514 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -99.732 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1139.341383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.341383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.941383 (E_RNA) where: Base-Base interactions energy: -667.913 where: short stacking energy: -279.883 Base-Backbone interact. energy: -2.315 local terms energy: -319.713283 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -68.731 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -83.019 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: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1109.402970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.402970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.202970 (E_RNA) where: Base-Base interactions energy: -646.568 where: short stacking energy: -279.699 Base-Backbone interact. energy: -0.901 local terms energy: -310.734451 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -73.654 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -84.066 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1049.978774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.978774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.578774 (E_RNA) where: Base-Base interactions energy: -599.230 where: short stacking energy: -249.828 Base-Backbone interact. energy: -0.397 local terms energy: -300.952015 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -65.326 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -68.982 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -938.778764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.778764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.578764 (E_RNA) where: Base-Base interactions energy: -510.200 where: short stacking energy: -225.194 Base-Backbone interact. energy: 0.934 local terms energy: -278.312106 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -57.194 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -955.410803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.410803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.210803 (E_RNA) where: Base-Base interactions energy: -529.439 where: short stacking energy: -239.337 Base-Backbone interact. energy: -0.775 local terms energy: -282.997079 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -57.869 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -902.192465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.192465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.792465 (E_RNA) where: Base-Base interactions energy: -481.752 where: short stacking energy: -212.470 Base-Backbone interact. energy: -1.019 local terms energy: -270.022026 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -43.762 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: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -832.696500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.696500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.096500 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -178.776 Base-Backbone interact. energy: 0.376 local terms energy: -248.497872 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -34.111 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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1396.817949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.817949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.417949 (E_RNA) where: Base-Base interactions energy: -850.370 where: short stacking energy: -359.553 Base-Backbone interact. energy: -2.327 local terms energy: -394.720846 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -77.365 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -64.441 tors. eta vs tors. theta energy: -112.425 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1323.923227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.923227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.723227 (E_RNA) where: Base-Base interactions energy: -805.809 where: short stacking energy: -330.099 Base-Backbone interact. energy: -0.801 local terms energy: -366.112946 where: bonds (distance) C4'-P energy: -72.173 bonds (distance) P-C4' energy: -73.211 flat angles C4'-P-C4' energy: -79.370 flat angles P-C4'-P energy: -44.540 tors. eta vs tors. theta energy: -96.819 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1284.628598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.628598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.228598 (E_RNA) where: Base-Base interactions energy: -759.027 where: short stacking energy: -322.177 Base-Backbone interact. energy: 2.509 local terms energy: -378.711234 where: bonds (distance) C4'-P energy: -70.494 bonds (distance) P-C4' energy: -74.739 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -103.902 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1168.110767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.110767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.710767 (E_RNA) where: Base-Base interactions energy: -679.309 where: short stacking energy: -300.268 Base-Backbone interact. energy: -0.775 local terms energy: -338.627174 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -72.882 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -89.069 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1074.882079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.882079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.682079 (E_RNA) where: Base-Base interactions energy: -617.617 where: short stacking energy: -264.212 Base-Backbone interact. energy: 1.961 local terms energy: -308.025980 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -79.346 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -66.755 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1116.364748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.364748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.564748 (E_RNA) where: Base-Base interactions energy: -675.320 where: short stacking energy: -280.047 Base-Backbone interact. energy: 0.971 local terms energy: -296.216117 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -79.913 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -963.343298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.343298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.143298 (E_RNA) where: Base-Base interactions energy: -540.955 where: short stacking energy: -255.290 Base-Backbone interact. energy: -0.091 local terms energy: -271.097165 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -74.075 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: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -946.146945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.146945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.546945 (E_RNA) where: Base-Base interactions energy: -506.511 where: short stacking energy: -224.690 Base-Backbone interact. energy: -0.892 local terms energy: -291.143935 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -68.499 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -56.448 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: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -867.642042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.642042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.842042 (E_RNA) where: Base-Base interactions energy: -473.081 where: short stacking energy: -193.760 Base-Backbone interact. energy: -2.458 local terms energy: -246.302718 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -46.581 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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -896.246443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.246443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.246443 (E_RNA) where: Base-Base interactions energy: -504.065 where: short stacking energy: -221.611 Base-Backbone interact. energy: 0.023 local terms energy: -248.204313 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -55.402 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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1392.615186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.615186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.815186 (E_RNA) where: Base-Base interactions energy: -864.368 where: short stacking energy: -353.675 Base-Backbone interact. energy: -2.594 local terms energy: -379.853909 where: bonds (distance) C4'-P energy: -72.368 bonds (distance) P-C4' energy: -67.214 flat angles C4'-P-C4' energy: -76.017 flat angles P-C4'-P energy: -53.441 tors. eta vs tors. theta energy: -110.814 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1300.014491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.014491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.614491 (E_RNA) where: Base-Base interactions energy: -814.233 where: short stacking energy: -321.347 Base-Backbone interact. energy: 0.024 local terms energy: -336.406124 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -69.207 flat angles C4'-P-C4' energy: -74.888 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -90.474 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: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1281.346202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.346202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.146202 (E_RNA) where: Base-Base interactions energy: -793.750 where: short stacking energy: -341.750 Base-Backbone interact. energy: -0.897 local terms energy: -335.499460 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -104.170 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1140.462380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.462380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.262380 (E_RNA) where: Base-Base interactions energy: -672.457 where: short stacking energy: -275.748 Base-Backbone interact. energy: -0.785 local terms energy: -316.020231 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -74.595 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -73.382 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: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1120.866385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.866385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.266385 (E_RNA) where: Base-Base interactions energy: -649.496 where: short stacking energy: -280.139 Base-Backbone interact. energy: -0.190 local terms energy: -323.580663 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -80.125 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1087.354867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.354867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.754867 (E_RNA) where: Base-Base interactions energy: -628.232 where: short stacking energy: -268.204 Base-Backbone interact. energy: -0.846 local terms energy: -310.676590 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -68.440 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -71.707 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -949.922964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.922964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.322964 (E_RNA) where: Base-Base interactions energy: -523.978 where: short stacking energy: -245.278 Base-Backbone interact. energy: 1.526 local terms energy: -279.870343 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -67.103 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: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -898.745572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.745572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.545572 (E_RNA) where: Base-Base interactions energy: -502.100 where: short stacking energy: -223.335 Base-Backbone interact. energy: 0.114 local terms energy: -245.559459 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -51.298 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -910.008228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.008228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.608228 (E_RNA) where: Base-Base interactions energy: -487.282 where: short stacking energy: -220.781 Base-Backbone interact. energy: -0.536 local terms energy: -272.790680 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -66.399 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -64.178 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -896.464690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.464690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.864690 (E_RNA) where: Base-Base interactions energy: -483.232 where: short stacking energy: -213.518 Base-Backbone interact. energy: 1.077 local terms energy: -266.709684 where: bonds (distance) C4'-P energy: -62.525 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -52.951 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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1406.634051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.634051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.434051 (E_RNA) where: Base-Base interactions energy: -861.360 where: short stacking energy: -386.068 Base-Backbone interact. energy: -1.933 local terms energy: -392.140790 where: bonds (distance) C4'-P energy: -69.574 bonds (distance) P-C4' energy: -73.903 flat angles C4'-P-C4' energy: -78.148 flat angles P-C4'-P energy: -54.003 tors. eta vs tors. theta energy: -116.513 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: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1331.116568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.116568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.716568 (E_RNA) where: Base-Base interactions energy: -831.987 where: short stacking energy: -346.242 Base-Backbone interact. energy: -0.929 local terms energy: -348.800194 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -99.569 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1293.875048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.875048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.675048 (E_RNA) where: Base-Base interactions energy: -791.442 where: short stacking energy: -337.882 Base-Backbone interact. energy: -1.183 local terms energy: -350.049772 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -102.441 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1134.286076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.286076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.686076 (E_RNA) where: Base-Base interactions energy: -661.938 where: short stacking energy: -305.339 Base-Backbone interact. energy: 0.049 local terms energy: -324.796855 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -53.727 tors. eta vs tors. theta energy: -77.378 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1132.842513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.842513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.442513 (E_RNA) where: Base-Base interactions energy: -674.203 where: short stacking energy: -294.059 Base-Backbone interact. energy: -2.485 local terms energy: -306.754498 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -83.370 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1073.106472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.106472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.906472 (E_RNA) where: Base-Base interactions energy: -617.582 where: short stacking energy: -273.396 Base-Backbone interact. energy: -1.201 local terms energy: -303.123538 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -69.347 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -995.767434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.767434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.367434 (E_RNA) where: Base-Base interactions energy: -551.994 where: short stacking energy: -246.838 Base-Backbone interact. energy: -0.736 local terms energy: -293.637605 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -65.600 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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -909.133108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.133108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.733108 (E_RNA) where: Base-Base interactions energy: -499.371 where: short stacking energy: -210.137 Base-Backbone interact. energy: -0.868 local terms energy: -259.494686 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -42.568 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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -939.364670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.364670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.764670 (E_RNA) where: Base-Base interactions energy: -531.288 where: short stacking energy: -228.952 Base-Backbone interact. energy: -2.204 local terms energy: -258.272366 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -58.579 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: 360 Temperature: 1.350000 Total energy: -897.444913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.444913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.444913 (E_RNA) where: Base-Base interactions energy: -480.551 where: short stacking energy: -189.705 Base-Backbone interact. energy: 0.168 local terms energy: -273.061721 where: bonds (distance) C4'-P energy: -67.703 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -49.621 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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1388.516257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.516257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.116257 (E_RNA) where: Base-Base interactions energy: -840.516 where: short stacking energy: -371.843 Base-Backbone interact. energy: -2.100 local terms energy: -396.500489 where: bonds (distance) C4'-P energy: -68.237 bonds (distance) P-C4' energy: -73.173 flat angles C4'-P-C4' energy: -81.620 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -115.982 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1340.643683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.643683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.243683 (E_RNA) where: Base-Base interactions energy: -837.228 where: short stacking energy: -336.264 Base-Backbone interact. energy: 3.845 local terms energy: -357.860450 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -76.069 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -99.170 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1270.506331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.506331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.706331 (E_RNA) where: Base-Base interactions energy: -769.108 where: short stacking energy: -331.743 Base-Backbone interact. energy: -1.233 local terms energy: -354.365414 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -66.208 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -101.061 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: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1152.243052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.243052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.643052 (E_RNA) where: Base-Base interactions energy: -693.189 where: short stacking energy: -284.477 Base-Backbone interact. energy: 0.108 local terms energy: -311.562157 where: bonds (distance) C4'-P energy: -62.658 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -71.092 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -77.443 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: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1090.449943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.449943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.049943 (E_RNA) where: Base-Base interactions energy: -631.719 where: short stacking energy: -256.195 Base-Backbone interact. energy: 1.975 local terms energy: -311.306426 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -69.639 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -62.338 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1029.110461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.110461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.910461 (E_RNA) where: Base-Base interactions energy: -572.365 where: short stacking energy: -262.634 Base-Backbone interact. energy: -1.393 local terms energy: -304.152262 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -67.673 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1063.172646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.172646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.572646 (E_RNA) where: Base-Base interactions energy: -606.184 where: short stacking energy: -261.843 Base-Backbone interact. energy: 1.202 local terms energy: -310.591477 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -74.741 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: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -899.225806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.225806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.825806 (E_RNA) where: Base-Base interactions energy: -487.899 where: short stacking energy: -218.778 Base-Backbone interact. energy: -0.882 local terms energy: -261.044821 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -53.588 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: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -882.961870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.961870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.361870 (E_RNA) where: Base-Base interactions energy: -505.094 where: short stacking energy: -206.960 Base-Backbone interact. energy: -0.757 local terms energy: -229.511048 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -26.859 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: 361 Temperature: 1.350000 Total energy: -886.392183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.392183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.392183 (E_RNA) where: Base-Base interactions energy: -476.025 where: short stacking energy: -194.350 Base-Backbone interact. energy: -0.995 local terms energy: -265.372245 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -49.283 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1381.202643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.202643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.802643 (E_RNA) where: Base-Base interactions energy: -834.361 where: short stacking energy: -355.769 Base-Backbone interact. energy: -0.951 local terms energy: -396.489949 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -75.722 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -58.000 tors. eta vs tors. theta energy: -110.851 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: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1357.326450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.326450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.926450 (E_RNA) where: Base-Base interactions energy: -840.711 where: short stacking energy: -350.929 Base-Backbone interact. energy: 0.850 local terms energy: -368.065764 where: bonds (distance) C4'-P energy: -72.650 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -106.029 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1273.284339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.284339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.884339 (E_RNA) where: Base-Base interactions energy: -777.126 where: short stacking energy: -325.444 Base-Backbone interact. energy: 3.732 local terms energy: -350.489723 where: bonds (distance) C4'-P energy: -67.392 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -98.333 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: 362 Temperature: 1.050000 Total energy: -1204.430725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.430725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.030725 (E_RNA) where: Base-Base interactions energy: -721.924 where: short stacking energy: -310.675 Base-Backbone interact. energy: 1.202 local terms energy: -334.309578 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -74.971 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -91.317 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1094.136456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.136456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.536456 (E_RNA) where: Base-Base interactions energy: -636.627 where: short stacking energy: -272.106 Base-Backbone interact. energy: -0.844 local terms energy: -309.065237 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -67.331 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1001.893280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.893280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.693280 (E_RNA) where: Base-Base interactions energy: -547.374 where: short stacking energy: -242.560 Base-Backbone interact. energy: 1.720 local terms energy: -305.039499 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -72.772 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -67.360 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: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1081.749786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.749786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.349786 (E_RNA) where: Base-Base interactions energy: -625.875 where: short stacking energy: -269.567 Base-Backbone interact. energy: -1.281 local terms energy: -305.194093 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -71.294 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -65.023 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -947.432423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.432423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.032423 (E_RNA) where: Base-Base interactions energy: -512.135 where: short stacking energy: -224.639 Base-Backbone interact. energy: -0.656 local terms energy: -285.240671 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -62.511 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: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -862.238798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.238798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.638798 (E_RNA) where: Base-Base interactions energy: -457.857 where: short stacking energy: -186.551 Base-Backbone interact. energy: -0.868 local terms energy: -255.914038 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -41.066 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: 362 Temperature: 1.350000 Total energy: -877.105989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.105989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.905989 (E_RNA) where: Base-Base interactions energy: -505.430 where: short stacking energy: -224.996 Base-Backbone interact. energy: 2.404 local terms energy: -231.879874 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.076 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1375.641077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.641077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.041077 (E_RNA) where: Base-Base interactions energy: -846.189 where: short stacking energy: -361.805 Base-Backbone interact. energy: -2.738 local terms energy: -379.113733 where: bonds (distance) C4'-P energy: -71.552 bonds (distance) P-C4' energy: -68.231 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -108.630 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: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1324.970582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.970582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.570582 (E_RNA) where: Base-Base interactions energy: -805.532 where: short stacking energy: -342.804 Base-Backbone interact. energy: -0.286 local terms energy: -369.752408 where: bonds (distance) C4'-P energy: -73.857 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -77.715 flat angles P-C4'-P energy: -50.672 tors. eta vs tors. theta energy: -108.626 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1250.546079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.546079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.146079 (E_RNA) where: Base-Base interactions energy: -749.822 where: short stacking energy: -318.316 Base-Backbone interact. energy: -0.920 local terms energy: -350.403674 where: bonds (distance) C4'-P energy: -67.233 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -72.356 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -95.879 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: 363 Temperature: 1.050000 Total energy: -1221.086180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.086180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.686180 (E_RNA) where: Base-Base interactions energy: -737.491 where: short stacking energy: -324.097 Base-Backbone interact. energy: 0.804 local terms energy: -334.999568 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -77.243 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -92.433 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1088.702946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.702946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.902946 (E_RNA) where: Base-Base interactions energy: -633.514 where: short stacking energy: -287.881 Base-Backbone interact. energy: -0.201 local terms energy: -309.188731 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -70.015 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -70.430 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1022.703254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.703254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.303254 (E_RNA) where: Base-Base interactions energy: -569.259 where: short stacking energy: -262.954 Base-Backbone interact. energy: -0.645 local terms energy: -303.399766 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -68.009 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1060.522296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.522296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.722296 (E_RNA) where: Base-Base interactions energy: -638.902 where: short stacking energy: -280.293 Base-Backbone interact. energy: 1.107 local terms energy: -276.927253 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -74.516 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -945.944762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.944762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.144762 (E_RNA) where: Base-Base interactions energy: -536.354 where: short stacking energy: -241.301 Base-Backbone interact. energy: 0.704 local terms energy: -264.494286 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -57.626 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -866.679818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.679818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.279818 (E_RNA) where: Base-Base interactions energy: -471.889 where: short stacking energy: -196.131 Base-Backbone interact. energy: 1.877 local terms energy: -247.267780 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -39.965 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: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -893.482519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.482519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.682519 (E_RNA) where: Base-Base interactions energy: -464.422 where: short stacking energy: -202.670 Base-Backbone interact. energy: 0.664 local terms energy: -283.925028 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -50.444 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: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1366.710016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.710016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.310016 (E_RNA) where: Base-Base interactions energy: -858.717 where: short stacking energy: -363.956 Base-Backbone interact. energy: -0.319 local terms energy: -358.274362 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -78.809 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -105.811 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: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1336.761371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.761371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.361371 (E_RNA) where: Base-Base interactions energy: -811.284 where: short stacking energy: -328.003 Base-Backbone interact. energy: 2.384 local terms energy: -378.462165 where: bonds (distance) C4'-P energy: -72.517 bonds (distance) P-C4' energy: -77.532 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -53.864 tors. eta vs tors. theta energy: -97.896 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: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1268.780710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.780710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.180710 (E_RNA) where: Base-Base interactions energy: -761.603 where: short stacking energy: -328.448 Base-Backbone interact. energy: -0.842 local terms energy: -358.736261 where: bonds (distance) C4'-P energy: -71.386 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -77.685 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -96.063 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: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1241.063223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.063223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.863223 (E_RNA) where: Base-Base interactions energy: -760.244 where: short stacking energy: -316.784 Base-Backbone interact. energy: -2.891 local terms energy: -326.728332 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -78.453 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -85.306 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1119.421204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.421204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.021204 (E_RNA) where: Base-Base interactions energy: -651.647 where: short stacking energy: -287.308 Base-Backbone interact. energy: 1.269 local terms energy: -319.643778 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -78.534 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1040.920461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.920461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.520461 (E_RNA) where: Base-Base interactions energy: -598.822 where: short stacking energy: -248.087 Base-Backbone interact. energy: -1.440 local terms energy: -291.257918 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -65.057 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1067.528804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.528804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.328804 (E_RNA) where: Base-Base interactions energy: -663.966 where: short stacking energy: -252.807 Base-Backbone interact. energy: -1.639 local terms energy: -250.724043 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -67.600 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -917.665416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.665416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.065416 (E_RNA) where: Base-Base interactions energy: -509.173 where: short stacking energy: -211.616 Base-Backbone interact. energy: -0.746 local terms energy: -260.146991 where: bonds (distance) C4'-P energy: -68.284 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -49.054 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: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -914.302237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.302237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.502237 (E_RNA) where: Base-Base interactions energy: -516.031 where: short stacking energy: -220.370 Base-Backbone interact. energy: 3.247 local terms energy: -255.718805 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -50.746 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -898.184718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.184718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.784718 (E_RNA) where: Base-Base interactions energy: -479.483 where: short stacking energy: -198.170 Base-Backbone interact. energy: -2.455 local terms energy: -266.846693 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -68.474 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -52.055 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: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1356.119213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.119213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.919213 (E_RNA) where: Base-Base interactions energy: -826.282 where: short stacking energy: -350.063 Base-Backbone interact. energy: -1.581 local terms energy: -377.056674 where: bonds (distance) C4'-P energy: -71.654 bonds (distance) P-C4' energy: -73.881 flat angles C4'-P-C4' energy: -73.915 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -111.156 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: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1277.534575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.534575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.134575 (E_RNA) where: Base-Base interactions energy: -770.491 where: short stacking energy: -320.704 Base-Backbone interact. energy: -1.208 local terms energy: -356.435122 where: bonds (distance) C4'-P energy: -65.109 bonds (distance) P-C4' energy: -71.020 flat angles C4'-P-C4' energy: -74.923 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -93.388 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1309.864164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.864164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.064164 (E_RNA) where: Base-Base interactions energy: -796.790 where: short stacking energy: -346.463 Base-Backbone interact. energy: -0.470 local terms energy: -366.804024 where: bonds (distance) C4'-P energy: -69.939 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -104.588 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: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1140.213105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.213105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.813105 (E_RNA) where: Base-Base interactions energy: -665.101 where: short stacking energy: -288.951 Base-Backbone interact. energy: -1.189 local terms energy: -324.523037 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -79.442 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -80.688 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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1230.088728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.088728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.488728 (E_RNA) where: Base-Base interactions energy: -743.410 where: short stacking energy: -312.773 Base-Backbone interact. energy: 4.855 local terms energy: -343.933577 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -77.979 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -91.118 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: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1093.003937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.003937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.403937 (E_RNA) where: Base-Base interactions energy: -633.664 where: short stacking energy: -267.440 Base-Backbone interact. energy: 1.478 local terms energy: -313.217959 where: bonds (distance) C4'-P energy: -65.071 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -81.377 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -986.433912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.433912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.033912 (E_RNA) where: Base-Base interactions energy: -559.117 where: short stacking energy: -234.905 Base-Backbone interact. energy: -0.628 local terms energy: -277.289099 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -67.259 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -931.798109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.798109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.398109 (E_RNA) where: Base-Base interactions energy: -511.174 where: short stacking energy: -231.354 Base-Backbone interact. energy: 0.667 local terms energy: -271.891180 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -55.504 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -903.823985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.823985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.023985 (E_RNA) where: Base-Base interactions energy: -488.478 where: short stacking energy: -217.062 Base-Backbone interact. energy: 1.215 local terms energy: -270.761389 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -52.816 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -864.520611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.520611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.120611 (E_RNA) where: Base-Base interactions energy: -478.438 where: short stacking energy: -186.112 Base-Backbone interact. energy: 1.621 local terms energy: -238.304144 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -36.718 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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1368.577068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.577068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.977068 (E_RNA) where: Base-Base interactions energy: -842.231 where: short stacking energy: -359.994 Base-Backbone interact. energy: -0.386 local terms energy: -378.360484 where: bonds (distance) C4'-P energy: -67.297 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -75.544 flat angles P-C4'-P energy: -58.360 tors. eta vs tors. theta energy: -110.403 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1260.321559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.321559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.721559 (E_RNA) where: Base-Base interactions energy: -757.910 where: short stacking energy: -321.102 Base-Backbone interact. energy: -0.634 local terms energy: -354.178066 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -63.749 flat angles C4'-P-C4' energy: -79.776 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -91.092 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1317.533961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.533961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.933961 (E_RNA) where: Base-Base interactions energy: -805.149 where: short stacking energy: -341.956 Base-Backbone interact. energy: -0.412 local terms energy: -364.373471 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -75.448 flat angles C4'-P-C4' energy: -77.911 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -102.941 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1139.924671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.924671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.324671 (E_RNA) where: Base-Base interactions energy: -660.806 where: short stacking energy: -297.163 Base-Backbone interact. energy: -0.344 local terms energy: -331.175406 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -71.530 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -85.389 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: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1170.130121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.130121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.330121 (E_RNA) where: Base-Base interactions energy: -707.330 where: short stacking energy: -308.357 Base-Backbone interact. energy: -1.144 local terms energy: -315.856451 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -59.157 tors. eta vs tors. theta energy: -91.752 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: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1079.493230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.493230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.093230 (E_RNA) where: Base-Base interactions energy: -618.712 where: short stacking energy: -270.581 Base-Backbone interact. energy: -0.196 local terms energy: -311.185846 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -52.065 tors. eta vs tors. theta energy: -80.867 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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -957.093112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.093112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.693112 (E_RNA) where: Base-Base interactions energy: -521.591 where: short stacking energy: -233.946 Base-Backbone interact. energy: -0.936 local terms energy: -285.165764 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -72.211 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -61.733 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -921.440396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.440396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.840396 (E_RNA) where: Base-Base interactions energy: -501.502 where: short stacking energy: -220.436 Base-Backbone interact. energy: -1.028 local terms energy: -271.310724 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -69.133 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -53.227 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: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -873.753923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.753923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.353923 (E_RNA) where: Base-Base interactions energy: -485.008 where: short stacking energy: -215.540 Base-Backbone interact. energy: -0.118 local terms energy: -239.228052 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -47.516 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -872.963552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.963552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.163552 (E_RNA) where: Base-Base interactions energy: -487.261 where: short stacking energy: -196.605 Base-Backbone interact. energy: -0.262 local terms energy: -239.641259 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -48.915 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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1347.938541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.938541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.538541 (E_RNA) where: Base-Base interactions energy: -828.678 where: short stacking energy: -360.065 Base-Backbone interact. energy: -2.737 local terms energy: -367.123738 where: bonds (distance) C4'-P energy: -66.523 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -75.722 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -105.242 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1332.289009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.289009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.889009 (E_RNA) where: Base-Base interactions energy: -815.810 where: short stacking energy: -355.880 Base-Backbone interact. energy: -1.040 local terms energy: -366.038998 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -73.257 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -105.155 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1242.946308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.946308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.346308 (E_RNA) where: Base-Base interactions energy: -736.118 where: short stacking energy: -334.682 Base-Backbone interact. energy: -1.159 local terms energy: -358.069236 where: bonds (distance) C4'-P energy: -69.282 bonds (distance) P-C4' energy: -71.965 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -48.592 tors. eta vs tors. theta energy: -95.020 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1219.104414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.104414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.304414 (E_RNA) where: Base-Base interactions energy: -742.852 where: short stacking energy: -298.520 Base-Backbone interact. energy: -1.072 local terms energy: -329.380286 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -87.784 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: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1119.614243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.614243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.014243 (E_RNA) where: Base-Base interactions energy: -647.486 where: short stacking energy: -294.413 Base-Backbone interact. energy: 0.897 local terms energy: -325.425407 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -73.827 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -82.871 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: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1088.207706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.207706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.007706 (E_RNA) where: Base-Base interactions energy: -632.407 where: short stacking energy: -289.703 Base-Backbone interact. energy: -0.970 local terms energy: -303.630654 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -83.218 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1004.530418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.530418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.330418 (E_RNA) where: Base-Base interactions energy: -545.039 where: short stacking energy: -232.436 Base-Backbone interact. energy: -0.578 local terms energy: -307.712859 where: bonds (distance) C4'-P energy: -69.623 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -72.114 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -899.825189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.825189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.225189 (E_RNA) where: Base-Base interactions energy: -479.344 where: short stacking energy: -201.061 Base-Backbone interact. energy: -1.244 local terms energy: -271.637524 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -41.025 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -869.025472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.025472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.625472 (E_RNA) where: Base-Base interactions energy: -477.019 where: short stacking energy: -199.419 Base-Backbone interact. energy: -1.415 local terms energy: -241.191320 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -60.240 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -41.104 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -914.034940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.034940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.034940 (E_RNA) where: Base-Base interactions energy: -500.703 where: short stacking energy: -215.511 Base-Backbone interact. energy: -0.061 local terms energy: -269.270998 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -60.788 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: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1357.947666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.947666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.147666 (E_RNA) where: Base-Base interactions energy: -848.017 where: short stacking energy: -356.733 Base-Backbone interact. energy: -1.493 local terms energy: -362.637415 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -67.040 flat angles C4'-P-C4' energy: -73.427 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -106.853 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: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1332.294744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.294744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.094744 (E_RNA) where: Base-Base interactions energy: -803.772 where: short stacking energy: -347.272 Base-Backbone interact. energy: 0.897 local terms energy: -378.220242 where: bonds (distance) C4'-P energy: -74.855 bonds (distance) P-C4' energy: -67.836 flat angles C4'-P-C4' energy: -78.535 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -106.415 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1228.609470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.609470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.209470 (E_RNA) where: Base-Base interactions energy: -725.514 where: short stacking energy: -331.863 Base-Backbone interact. energy: -0.384 local terms energy: -353.311552 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -80.515 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -92.548 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1199.336506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.336506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.136506 (E_RNA) where: Base-Base interactions energy: -699.538 where: short stacking energy: -302.715 Base-Backbone interact. energy: 2.907 local terms energy: -351.505533 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -72.326 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -94.855 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: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1121.101117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.101117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.901117 (E_RNA) where: Base-Base interactions energy: -635.810 where: short stacking energy: -279.132 Base-Backbone interact. energy: 0.891 local terms energy: -334.982287 where: bonds (distance) C4'-P energy: -70.915 bonds (distance) P-C4' energy: -72.198 flat angles C4'-P-C4' energy: -73.953 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -75.567 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1083.483402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.483402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.883402 (E_RNA) where: Base-Base interactions energy: -614.162 where: short stacking energy: -268.071 Base-Backbone interact. energy: -1.596 local terms energy: -320.126066 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -69.116 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -75.123 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1008.218957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.218957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.818957 (E_RNA) where: Base-Base interactions energy: -591.046 where: short stacking energy: -274.315 Base-Backbone interact. energy: 0.497 local terms energy: -268.269273 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -64.923 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -910.504681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.504681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.904681 (E_RNA) where: Base-Base interactions energy: -507.822 where: short stacking energy: -199.641 Base-Backbone interact. energy: -1.846 local terms energy: -253.237058 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -45.723 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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -908.972250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.972250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.772250 (E_RNA) where: Base-Base interactions energy: -493.302 where: short stacking energy: -217.621 Base-Backbone interact. energy: -0.197 local terms energy: -264.273001 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -53.964 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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -853.965245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.965245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.365245 (E_RNA) where: Base-Base interactions energy: -462.874 where: short stacking energy: -181.487 Base-Backbone interact. energy: -0.676 local terms energy: -242.815361 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -42.215 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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1374.349090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.349090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.749090 (E_RNA) where: Base-Base interactions energy: -856.081 where: short stacking energy: -358.984 Base-Backbone interact. energy: -1.093 local terms energy: -369.575463 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -70.272 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -55.984 tors. eta vs tors. theta energy: -105.411 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: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1347.637306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.637306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.437306 (E_RNA) where: Base-Base interactions energy: -809.696 where: short stacking energy: -354.507 Base-Backbone interact. energy: -1.729 local terms energy: -385.012219 where: bonds (distance) C4'-P energy: -71.924 bonds (distance) P-C4' energy: -73.918 flat angles C4'-P-C4' energy: -76.878 flat angles P-C4'-P energy: -54.775 tors. eta vs tors. theta energy: -107.517 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1235.634004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.634004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.234004 (E_RNA) where: Base-Base interactions energy: -744.624 where: short stacking energy: -344.082 Base-Backbone interact. energy: -0.974 local terms energy: -340.636152 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -77.278 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -101.660 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1209.455533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.455533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.255533 (E_RNA) where: Base-Base interactions energy: -720.920 where: short stacking energy: -295.415 Base-Backbone interact. energy: -0.794 local terms energy: -336.541490 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -76.523 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -88.671 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1120.720442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.720442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.520442 (E_RNA) where: Base-Base interactions energy: -648.630 where: short stacking energy: -269.976 Base-Backbone interact. energy: -1.602 local terms energy: -319.289161 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -75.847 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -77.945 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1058.984381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.984381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.384381 (E_RNA) where: Base-Base interactions energy: -624.458 where: short stacking energy: -266.260 Base-Backbone interact. energy: -1.089 local terms energy: -285.837839 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -69.990 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -70.050 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -974.587223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.587223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.187223 (E_RNA) where: Base-Base interactions energy: -546.350 where: short stacking energy: -231.162 Base-Backbone interact. energy: -1.498 local terms energy: -277.339466 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -65.112 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: 369 Temperature: 1.250000 Total energy: -935.228924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.228924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.828924 (E_RNA) where: Base-Base interactions energy: -510.320 where: short stacking energy: -218.944 Base-Backbone interact. energy: 0.926 local terms energy: -276.435067 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -56.786 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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -884.738368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.738368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.538368 (E_RNA) where: Base-Base interactions energy: -480.719 where: short stacking energy: -204.468 Base-Backbone interact. energy: 0.628 local terms energy: -253.447512 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -48.517 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: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -865.256588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.256588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.456588 (E_RNA) where: Base-Base interactions energy: -474.406 where: short stacking energy: -222.359 Base-Backbone interact. energy: -2.014 local terms energy: -243.037098 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -45.554 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1377.055912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.055912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.455912 (E_RNA) where: Base-Base interactions energy: -825.458 where: short stacking energy: -340.537 Base-Backbone interact. energy: 0.714 local terms energy: -404.712176 where: bonds (distance) C4'-P energy: -67.773 bonds (distance) P-C4' energy: -73.819 flat angles C4'-P-C4' energy: -86.963 flat angles P-C4'-P energy: -63.339 tors. eta vs tors. theta energy: -112.819 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1341.039305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.039305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.439305 (E_RNA) where: Base-Base interactions energy: -823.551 where: short stacking energy: -360.134 Base-Backbone interact. energy: 0.387 local terms energy: -370.275382 where: bonds (distance) C4'-P energy: -68.433 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -77.816 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -113.061 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1234.097601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.097601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.897601 (E_RNA) where: Base-Base interactions energy: -738.353 where: short stacking energy: -331.620 Base-Backbone interact. energy: -0.378 local terms energy: -344.166621 where: bonds (distance) C4'-P energy: -63.272 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -69.025 flat angles P-C4'-P energy: -53.289 tors. eta vs tors. theta energy: -95.775 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: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1182.865017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.865017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.065017 (E_RNA) where: Base-Base interactions energy: -720.508 where: short stacking energy: -313.217 Base-Backbone interact. energy: 1.016 local terms energy: -317.572512 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -88.188 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: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1110.121254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.121254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.721254 (E_RNA) where: Base-Base interactions energy: -642.114 where: short stacking energy: -266.937 Base-Backbone interact. energy: -0.678 local terms energy: -317.929889 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -78.114 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1059.384254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.384254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.584254 (E_RNA) where: Base-Base interactions energy: -614.498 where: short stacking energy: -264.674 Base-Backbone interact. energy: 0.935 local terms energy: -300.020841 where: bonds (distance) C4'-P energy: -65.328 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -59.121 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -82.594 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -968.380976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.380976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.980976 (E_RNA) where: Base-Base interactions energy: -534.838 where: short stacking energy: -242.576 Base-Backbone interact. energy: -1.134 local terms energy: -283.009111 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -54.647 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: 370 Temperature: 1.250000 Total energy: -954.155772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.155772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.755772 (E_RNA) where: Base-Base interactions energy: -534.733 where: short stacking energy: -234.210 Base-Backbone interact. energy: 1.145 local terms energy: -271.167008 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -54.914 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: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -915.844146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.844146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.444146 (E_RNA) where: Base-Base interactions energy: -525.576 where: short stacking energy: -224.513 Base-Backbone interact. energy: -0.469 local terms energy: -240.398986 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -43.085 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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -871.846252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.846252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.846252 (E_RNA) where: Base-Base interactions energy: -474.750 where: short stacking energy: -205.496 Base-Backbone interact. energy: -0.493 local terms energy: -252.603472 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -52.537 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1378.750923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.750923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.150923 (E_RNA) where: Base-Base interactions energy: -837.522 where: short stacking energy: -364.301 Base-Backbone interact. energy: -0.745 local terms energy: -392.884521 where: bonds (distance) C4'-P energy: -72.819 bonds (distance) P-C4' energy: -68.321 flat angles C4'-P-C4' energy: -79.013 flat angles P-C4'-P energy: -61.130 tors. eta vs tors. theta energy: -111.602 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1340.089690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.089690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.889690 (E_RNA) where: Base-Base interactions energy: -829.044 where: short stacking energy: -369.411 Base-Backbone interact. energy: -1.412 local terms energy: -358.433691 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -79.663 flat angles P-C4'-P energy: -57.226 tors. eta vs tors. theta energy: -107.018 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: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1245.644429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.644429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.044429 (E_RNA) where: Base-Base interactions energy: -737.254 where: short stacking energy: -316.123 Base-Backbone interact. energy: -1.033 local terms energy: -359.757189 where: bonds (distance) C4'-P energy: -66.870 bonds (distance) P-C4' energy: -71.056 flat angles C4'-P-C4' energy: -78.977 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -95.584 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: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1226.207543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.207543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.007543 (E_RNA) where: Base-Base interactions energy: -742.430 where: short stacking energy: -313.350 Base-Backbone interact. energy: -0.909 local terms energy: -331.668519 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -50.725 tors. eta vs tors. theta energy: -96.734 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: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1121.186726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.186726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.786726 (E_RNA) where: Base-Base interactions energy: -651.226 where: short stacking energy: -276.422 Base-Backbone interact. energy: 0.116 local terms energy: -320.676337 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -71.409 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -69.562 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: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1063.075106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.075106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.275106 (E_RNA) where: Base-Base interactions energy: -614.038 where: short stacking energy: -274.040 Base-Backbone interact. energy: 0.814 local terms energy: -304.051100 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -61.847 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -78.949 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -997.478856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.478856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.878856 (E_RNA) where: Base-Base interactions energy: -565.622 where: short stacking energy: -277.658 Base-Backbone interact. energy: -0.463 local terms energy: -283.793762 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -71.934 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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -934.429089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.429089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.029089 (E_RNA) where: Base-Base interactions energy: -534.019 where: short stacking energy: -235.252 Base-Backbone interact. energy: -0.090 local terms energy: -250.919732 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -52.268 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -878.227108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.227108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.227108 (E_RNA) where: Base-Base interactions energy: -476.683 where: short stacking energy: -213.874 Base-Backbone interact. energy: -2.765 local terms energy: -254.779546 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -65.483 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -38.705 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -870.672961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.672961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.672961 (E_RNA) where: Base-Base interactions energy: -467.167 where: short stacking energy: -208.871 Base-Backbone interact. energy: -0.237 local terms energy: -259.268110 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -51.808 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: 372 Temperature: 0.900000 Total energy: -1366.111073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.111073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.511073 (E_RNA) where: Base-Base interactions energy: -844.287 where: short stacking energy: -374.744 Base-Backbone interact. energy: 0.929 local terms energy: -375.153195 where: bonds (distance) C4'-P energy: -66.267 bonds (distance) P-C4' energy: -61.422 flat angles C4'-P-C4' energy: -78.827 flat angles P-C4'-P energy: -57.210 tors. eta vs tors. theta energy: -111.428 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1347.537067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.537067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.937067 (E_RNA) where: Base-Base interactions energy: -811.297 where: short stacking energy: -334.724 Base-Backbone interact. energy: -2.852 local terms energy: -385.788309 where: bonds (distance) C4'-P energy: -73.136 bonds (distance) P-C4' energy: -74.036 flat angles C4'-P-C4' energy: -78.649 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -110.243 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1238.934306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.934306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.534306 (E_RNA) where: Base-Base interactions energy: -737.270 where: short stacking energy: -307.362 Base-Backbone interact. energy: -0.831 local terms energy: -351.432756 where: bonds (distance) C4'-P energy: -67.191 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -93.359 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1197.835056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.835056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.635056 (E_RNA) where: Base-Base interactions energy: -699.113 where: short stacking energy: -316.942 Base-Backbone interact. energy: -0.352 local terms energy: -347.169671 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -71.922 flat angles C4'-P-C4' energy: -73.402 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -89.053 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1109.037434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.037434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.637434 (E_RNA) where: Base-Base interactions energy: -653.067 where: short stacking energy: -292.579 Base-Backbone interact. energy: 0.565 local terms energy: -307.135468 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -69.140 flat angles C4'-P-C4' energy: -69.272 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -69.443 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1086.245172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.245172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.845172 (E_RNA) where: Base-Base interactions energy: -630.330 where: short stacking energy: -276.967 Base-Backbone interact. energy: -0.415 local terms energy: -306.100953 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -69.671 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -984.352107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.352107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.952107 (E_RNA) where: Base-Base interactions energy: -557.341 where: short stacking energy: -244.046 Base-Backbone interact. energy: -0.442 local terms energy: -277.168866 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -61.675 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: 372 Temperature: 1.250000 Total energy: -941.798864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.798864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.798864 (E_RNA) where: Base-Base interactions energy: -514.917 where: short stacking energy: -235.466 Base-Backbone interact. energy: -0.402 local terms energy: -282.479850 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -56.922 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: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -907.409450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.409450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.809450 (E_RNA) where: Base-Base interactions energy: -499.199 where: short stacking energy: -217.909 Base-Backbone interact. energy: -0.366 local terms energy: -260.244487 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -39.614 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -918.901674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.901674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.301674 (E_RNA) where: Base-Base interactions energy: -500.328 where: short stacking energy: -213.602 Base-Backbone interact. energy: 0.972 local terms energy: -271.945539 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -52.891 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: 373 Temperature: 0.900000 Total energy: -1351.373836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.373836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.773836 (E_RNA) where: Base-Base interactions energy: -822.572 where: short stacking energy: -352.360 Base-Backbone interact. energy: -2.577 local terms energy: -378.624989 where: bonds (distance) C4'-P energy: -76.690 bonds (distance) P-C4' energy: -69.253 flat angles C4'-P-C4' energy: -81.132 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -99.013 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1350.717965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.717965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.117965 (E_RNA) where: Base-Base interactions energy: -828.581 where: short stacking energy: -347.302 Base-Backbone interact. energy: 0.181 local terms energy: -374.718045 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -80.210 flat angles P-C4'-P energy: -50.292 tors. eta vs tors. theta energy: -108.352 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: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1241.421521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.421521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.021521 (E_RNA) where: Base-Base interactions energy: -736.496 where: short stacking energy: -322.076 Base-Backbone interact. energy: -0.272 local terms energy: -355.253550 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -93.118 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: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1213.312546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.312546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.712546 (E_RNA) where: Base-Base interactions energy: -736.156 where: short stacking energy: -316.999 Base-Backbone interact. energy: 0.008 local terms energy: -329.563725 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -95.278 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1111.088335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.088335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.488335 (E_RNA) where: Base-Base interactions energy: -647.289 where: short stacking energy: -296.433 Base-Backbone interact. energy: 1.043 local terms energy: -317.243140 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -79.066 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1108.482986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.482986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.682986 (E_RNA) where: Base-Base interactions energy: -660.760 where: short stacking energy: -268.644 Base-Backbone interact. energy: -1.763 local terms energy: -300.160348 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -67.790 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -75.575 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -967.511954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.511954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.911954 (E_RNA) where: Base-Base interactions energy: -534.320 where: short stacking energy: -245.837 Base-Backbone interact. energy: 1.267 local terms energy: -286.859461 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -60.682 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: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -930.657785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.657785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.257785 (E_RNA) where: Base-Base interactions energy: -511.558 where: short stacking energy: -213.507 Base-Backbone interact. energy: -1.315 local terms energy: -268.384253 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -57.727 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: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -890.779198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.779198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.179198 (E_RNA) where: Base-Base interactions energy: -485.102 where: short stacking energy: -209.082 Base-Backbone interact. energy: 1.737 local terms energy: -259.814899 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -44.309 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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -948.191169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.191169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.591169 (E_RNA) where: Base-Base interactions energy: -524.302 where: short stacking energy: -237.789 Base-Backbone interact. energy: -0.778 local terms energy: -275.511634 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -54.544 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: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1369.580100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.580100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.380100 (E_RNA) where: Base-Base interactions energy: -838.827 where: short stacking energy: -371.174 Base-Backbone interact. energy: -0.888 local terms energy: -378.665261 where: bonds (distance) C4'-P energy: -72.273 bonds (distance) P-C4' energy: -68.660 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -116.537 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: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1339.789383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.789383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.389383 (E_RNA) where: Base-Base interactions energy: -820.216 where: short stacking energy: -368.008 Base-Backbone interact. energy: -1.419 local terms energy: -368.754357 where: bonds (distance) C4'-P energy: -71.365 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -69.799 flat angles P-C4'-P energy: -46.430 tors. eta vs tors. theta energy: -110.792 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1225.732532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.732532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.532532 (E_RNA) where: Base-Base interactions energy: -746.982 where: short stacking energy: -323.795 Base-Backbone interact. energy: -0.115 local terms energy: -327.436002 where: bonds (distance) C4'-P energy: -66.951 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -91.728 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: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1199.240053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.240053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.640053 (E_RNA) where: Base-Base interactions energy: -711.369 where: short stacking energy: -309.612 Base-Backbone interact. energy: 0.064 local terms energy: -340.334331 where: bonds (distance) C4'-P energy: -59.895 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -98.732 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: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1168.773867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.773867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.373867 (E_RNA) where: Base-Base interactions energy: -690.938 where: short stacking energy: -307.418 Base-Backbone interact. energy: 2.080 local terms energy: -330.516115 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -77.125 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -85.878 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: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1079.342631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.342631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.942631 (E_RNA) where: Base-Base interactions energy: -619.526 where: short stacking energy: -265.742 Base-Backbone interact. energy: -1.020 local terms energy: -309.397149 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -68.136 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -70.047 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -995.572401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.572401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.772401 (E_RNA) where: Base-Base interactions energy: -542.856 where: short stacking energy: -253.260 Base-Backbone interact. energy: 1.125 local terms energy: -308.041029 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -66.944 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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -922.363759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.363759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.963759 (E_RNA) where: Base-Base interactions energy: -506.603 where: short stacking energy: -210.915 Base-Backbone interact. energy: -0.294 local terms energy: -266.066758 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -59.593 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -903.646593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.646593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.046592 (E_RNA) where: Base-Base interactions energy: -488.088 where: short stacking energy: -211.069 Base-Backbone interact. energy: 2.013 local terms energy: -269.971614 where: bonds (distance) C4'-P energy: -63.936 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -42.540 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: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -847.078715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.078715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.678715 (E_RNA) where: Base-Base interactions energy: -457.435 where: short stacking energy: -184.706 Base-Backbone interact. energy: -0.198 local terms energy: -249.045476 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -41.049 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1362.999107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.999107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.799107 (E_RNA) where: Base-Base interactions energy: -828.163 where: short stacking energy: -356.314 Base-Backbone interact. energy: -0.458 local terms energy: -383.178168 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -75.049 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -51.663 tors. eta vs tors. theta energy: -107.609 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: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1325.998009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.998009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.598009 (E_RNA) where: Base-Base interactions energy: -807.529 where: short stacking energy: -350.959 Base-Backbone interact. energy: 2.111 local terms energy: -371.180187 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -46.738 tors. eta vs tors. theta energy: -108.413 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1244.536848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.536848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.136848 (E_RNA) where: Base-Base interactions energy: -733.158 where: short stacking energy: -322.102 Base-Backbone interact. energy: 0.380 local terms energy: -362.359178 where: bonds (distance) C4'-P energy: -68.393 bonds (distance) P-C4' energy: -65.552 flat angles C4'-P-C4' energy: -79.889 flat angles P-C4'-P energy: -54.412 tors. eta vs tors. theta energy: -94.112 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: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1180.735449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.735449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.135449 (E_RNA) where: Base-Base interactions energy: -704.850 where: short stacking energy: -303.598 Base-Backbone interact. energy: -0.440 local terms energy: -327.846165 where: bonds (distance) C4'-P energy: -62.758 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -93.675 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1139.177712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.177712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.777712 (E_RNA) where: Base-Base interactions energy: -678.329 where: short stacking energy: -303.227 Base-Backbone interact. energy: 2.235 local terms energy: -313.684061 where: bonds (distance) C4'-P energy: -62.746 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -73.653 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1084.931950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.931950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.531950 (E_RNA) where: Base-Base interactions energy: -616.529 where: short stacking energy: -276.451 Base-Backbone interact. energy: -0.871 local terms energy: -318.132000 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -80.654 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -950.783892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.783892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.183892 (E_RNA) where: Base-Base interactions energy: -505.915 where: short stacking energy: -219.641 Base-Backbone interact. energy: 1.289 local terms energy: -298.557423 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -51.934 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -962.299421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.299421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.499421 (E_RNA) where: Base-Base interactions energy: -548.478 where: short stacking energy: -269.984 Base-Backbone interact. energy: 0.659 local terms energy: -268.680961 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -78.734 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -869.705070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.705070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.305070 (E_RNA) where: Base-Base interactions energy: -461.023 where: short stacking energy: -207.796 Base-Backbone interact. energy: -0.904 local terms energy: -258.377343 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -47.002 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: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -869.058291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.058291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.458291 (E_RNA) where: Base-Base interactions energy: -464.831 where: short stacking energy: -184.920 Base-Backbone interact. energy: 0.013 local terms energy: -256.640164 where: bonds (distance) C4'-P energy: -64.101 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -37.764 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1356.251936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.251936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.051936 (E_RNA) where: Base-Base interactions energy: -826.484 where: short stacking energy: -368.716 Base-Backbone interact. energy: -1.554 local terms energy: -377.013155 where: bonds (distance) C4'-P energy: -71.006 bonds (distance) P-C4' energy: -63.101 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -111.609 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1303.970441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.970441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.770441 (E_RNA) where: Base-Base interactions energy: -773.457 where: short stacking energy: -345.247 Base-Backbone interact. energy: 0.567 local terms energy: -379.880582 where: bonds (distance) C4'-P energy: -66.147 bonds (distance) P-C4' energy: -82.453 flat angles C4'-P-C4' energy: -76.821 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -97.692 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: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1220.254472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.254472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.454472 (E_RNA) where: Base-Base interactions energy: -716.476 where: short stacking energy: -312.225 Base-Backbone interact. energy: -1.404 local terms energy: -356.575329 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -72.141 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -95.054 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1178.124446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.124446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.524446 (E_RNA) where: Base-Base interactions energy: -702.606 where: short stacking energy: -286.241 Base-Backbone interact. energy: -1.776 local terms energy: -326.142234 where: bonds (distance) C4'-P energy: -62.081 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -92.192 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1123.335919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.335919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.135919 (E_RNA) where: Base-Base interactions energy: -652.183 where: short stacking energy: -290.632 Base-Backbone interact. energy: -3.506 local terms energy: -316.447088 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -78.226 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1037.384062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.384062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.184062 (E_RNA) where: Base-Base interactions energy: -599.253 where: short stacking energy: -251.551 Base-Backbone interact. energy: -1.254 local terms energy: -285.677065 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -74.978 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -936.582362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.582362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.182362 (E_RNA) where: Base-Base interactions energy: -546.249 where: short stacking energy: -218.872 Base-Backbone interact. energy: 0.805 local terms energy: -241.738968 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -40.981 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -947.523103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.523103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.123103 (E_RNA) where: Base-Base interactions energy: -512.604 where: short stacking energy: -213.575 Base-Backbone interact. energy: -0.839 local terms energy: -284.680485 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -63.121 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -895.334888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.334888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.334888 (E_RNA) where: Base-Base interactions energy: -500.162 where: short stacking energy: -223.330 Base-Backbone interact. energy: -0.088 local terms energy: -251.084825 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -52.218 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -872.468504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.468504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.068504 (E_RNA) where: Base-Base interactions energy: -490.404 where: short stacking energy: -197.760 Base-Backbone interact. energy: 0.876 local terms energy: -233.541287 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -38.427 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1360.915094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.915094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.915094 (E_RNA) where: Base-Base interactions energy: -847.035 where: short stacking energy: -354.358 Base-Backbone interact. energy: -1.856 local terms energy: -368.023814 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -69.192 flat angles C4'-P-C4' energy: -76.140 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -108.292 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1340.142834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.142834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.942834 (E_RNA) where: Base-Base interactions energy: -823.346 where: short stacking energy: -353.960 Base-Backbone interact. energy: -1.128 local terms energy: -364.469588 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -106.442 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: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1217.946875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.946875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.146875 (E_RNA) where: Base-Base interactions energy: -734.447 where: short stacking energy: -330.092 Base-Backbone interact. energy: -0.876 local terms energy: -336.823973 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -46.898 tors. eta vs tors. theta energy: -91.110 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1192.390012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.390012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.190012 (E_RNA) where: Base-Base interactions energy: -711.257 where: short stacking energy: -301.726 Base-Backbone interact. energy: -1.931 local terms energy: -337.002052 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -74.765 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -85.169 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: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1170.328385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.328385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.728385 (E_RNA) where: Base-Base interactions energy: -699.679 where: short stacking energy: -296.364 Base-Backbone interact. energy: 2.451 local terms energy: -325.499836 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -74.048 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -88.665 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: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1074.415404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.415404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.215404 (E_RNA) where: Base-Base interactions energy: -609.464 where: short stacking energy: -263.852 Base-Backbone interact. energy: 3.000 local terms energy: -316.752076 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -58.890 tors. eta vs tors. theta energy: -73.733 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -938.466433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.466433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.666433 (E_RNA) where: Base-Base interactions energy: -501.643 where: short stacking energy: -219.071 Base-Backbone interact. energy: -0.111 local terms energy: -290.912608 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -61.517 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -931.605723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.605723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.805723 (E_RNA) where: Base-Base interactions energy: -499.387 where: short stacking energy: -229.469 Base-Backbone interact. energy: -0.804 local terms energy: -285.613970 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -52.978 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -923.351502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.351502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.751502 (E_RNA) where: Base-Base interactions energy: -520.088 where: short stacking energy: -226.294 Base-Backbone interact. energy: -1.088 local terms energy: -254.575297 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -50.209 tors. eta vs tors. theta energy: -54.022 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: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -858.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.431872 (E_RNA) where: Base-Base interactions energy: -476.527 where: short stacking energy: -197.478 Base-Backbone interact. energy: -1.100 local terms energy: -231.804155 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -37.666 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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1381.518151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.518151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.318151 (E_RNA) where: Base-Base interactions energy: -843.526 where: short stacking energy: -367.850 Base-Backbone interact. energy: -1.207 local terms energy: -385.585402 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -75.788 flat angles P-C4'-P energy: -62.926 tors. eta vs tors. theta energy: -109.562 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: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1348.993303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.993303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.593303 (E_RNA) where: Base-Base interactions energy: -821.872 where: short stacking energy: -346.991 Base-Backbone interact. energy: 0.071 local terms energy: -377.792311 where: bonds (distance) C4'-P energy: -68.976 bonds (distance) P-C4' energy: -64.647 flat angles C4'-P-C4' energy: -79.970 flat angles P-C4'-P energy: -56.281 tors. eta vs tors. theta energy: -107.919 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: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1255.901835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.901835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.501835 (E_RNA) where: Base-Base interactions energy: -754.419 where: short stacking energy: -334.486 Base-Backbone interact. energy: -0.850 local terms energy: -351.233245 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -70.803 flat angles C4'-P-C4' energy: -78.317 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -100.869 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1197.348104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.348104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.948104 (E_RNA) where: Base-Base interactions energy: -715.216 where: short stacking energy: -299.771 Base-Backbone interact. energy: -0.592 local terms energy: -332.140304 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -78.287 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -78.396 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1155.837125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.837125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.237125 (E_RNA) where: Base-Base interactions energy: -685.144 where: short stacking energy: -291.971 Base-Backbone interact. energy: -1.409 local terms energy: -321.683412 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -51.905 tors. eta vs tors. theta energy: -82.651 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1064.511249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.511249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.911249 (E_RNA) where: Base-Base interactions energy: -628.965 where: short stacking energy: -278.943 Base-Backbone interact. energy: -1.067 local terms energy: -286.879337 where: bonds (distance) C4'-P energy: -59.191 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -81.132 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: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -940.477284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.477284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.077284 (E_RNA) where: Base-Base interactions energy: -501.330 where: short stacking energy: -242.179 Base-Backbone interact. energy: -1.617 local terms energy: -288.130292 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -63.617 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -891.879959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.879959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.079959 (E_RNA) where: Base-Base interactions energy: -477.295 where: short stacking energy: -205.141 Base-Backbone interact. energy: 0.816 local terms energy: -269.600431 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -48.540 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -889.507890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.507890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.107890 (E_RNA) where: Base-Base interactions energy: -485.636 where: short stacking energy: -219.089 Base-Backbone interact. energy: 1.299 local terms energy: -255.771190 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -47.122 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -870.198782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.198782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.598782 (E_RNA) where: Base-Base interactions energy: -479.358 where: short stacking energy: -216.637 Base-Backbone interact. energy: -1.485 local terms energy: -241.755907 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -47.850 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: 379 Temperature: 0.900000 Total energy: -1357.890112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.890112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.690112 (E_RNA) where: Base-Base interactions energy: -834.469 where: short stacking energy: -354.227 Base-Backbone interact. energy: 1.461 local terms energy: -373.682201 where: bonds (distance) C4'-P energy: -70.087 bonds (distance) P-C4' energy: -69.696 flat angles C4'-P-C4' energy: -79.092 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -111.429 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: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1340.380674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.380674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.980674 (E_RNA) where: Base-Base interactions energy: -813.374 where: short stacking energy: -351.701 Base-Backbone interact. energy: -1.042 local terms energy: -376.564030 where: bonds (distance) C4'-P energy: -63.601 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -78.878 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -109.490 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1219.545164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.545164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.145164 (E_RNA) where: Base-Base interactions energy: -709.074 where: short stacking energy: -325.889 Base-Backbone interact. energy: 0.143 local terms energy: -361.213819 where: bonds (distance) C4'-P energy: -67.112 bonds (distance) P-C4' energy: -72.888 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -97.783 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1173.555867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.555867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.155867 (E_RNA) where: Base-Base interactions energy: -695.221 where: short stacking energy: -299.749 Base-Backbone interact. energy: -1.246 local terms energy: -327.689197 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -86.826 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1099.708939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.708939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.308939 (E_RNA) where: Base-Base interactions energy: -635.425 where: short stacking energy: -263.315 Base-Backbone interact. energy: -0.975 local terms energy: -313.908446 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -71.613 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -60.453 tors. eta vs tors. theta energy: -69.698 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1036.856930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.856930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.656930 (E_RNA) where: Base-Base interactions energy: -586.251 where: short stacking energy: -244.211 Base-Backbone interact. energy: 1.404 local terms energy: -300.809959 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -66.308 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -972.927215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.927215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.527215 (E_RNA) where: Base-Base interactions energy: -550.895 where: short stacking energy: -234.589 Base-Backbone interact. energy: -0.677 local terms energy: -271.955871 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -61.912 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -931.680817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.680817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.880817 (E_RNA) where: Base-Base interactions energy: -514.151 where: short stacking energy: -235.041 Base-Backbone interact. energy: -1.686 local terms energy: -270.043254 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -63.904 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -59.605 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -883.727545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.727545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.527545 (E_RNA) where: Base-Base interactions energy: -468.773 where: short stacking energy: -196.392 Base-Backbone interact. energy: 2.629 local terms energy: -266.383581 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -39.317 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -866.149581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.149581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.549581 (E_RNA) where: Base-Base interactions energy: -500.206 where: short stacking energy: -223.231 Base-Backbone interact. energy: 0.443 local terms energy: -218.786929 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -45.828 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: 380 Temperature: 0.900000 Total energy: -1365.220382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.220382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.420382 (E_RNA) where: Base-Base interactions energy: -843.666 where: short stacking energy: -364.007 Base-Backbone interact. energy: 0.527 local terms energy: -376.281290 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -82.517 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -107.590 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1352.300044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.300044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.100044 (E_RNA) where: Base-Base interactions energy: -836.536 where: short stacking energy: -360.025 Base-Backbone interact. energy: -0.768 local terms energy: -363.796088 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -74.636 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -110.930 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1249.364298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.364298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.164298 (E_RNA) where: Base-Base interactions energy: -744.734 where: short stacking energy: -332.572 Base-Backbone interact. energy: -0.790 local terms energy: -352.640555 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -73.599 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -97.536 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1186.178855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.178855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.578855 (E_RNA) where: Base-Base interactions energy: -709.464 where: short stacking energy: -313.978 Base-Backbone interact. energy: -0.633 local terms energy: -328.482308 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -77.636 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -91.583 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: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1170.299355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.299355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.499355 (E_RNA) where: Base-Base interactions energy: -675.323 where: short stacking energy: -299.443 Base-Backbone interact. energy: -0.590 local terms energy: -348.585929 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -74.330 flat angles C4'-P-C4' energy: -72.085 flat angles P-C4'-P energy: -61.552 tors. eta vs tors. theta energy: -81.192 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1027.409048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.409048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.409048 (E_RNA) where: Base-Base interactions energy: -589.521 where: short stacking energy: -245.404 Base-Backbone interact. energy: -1.772 local terms energy: -292.116345 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -67.977 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -969.959439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.959439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.159439 (E_RNA) where: Base-Base interactions energy: -553.319 where: short stacking energy: -248.152 Base-Backbone interact. energy: 0.829 local terms energy: -271.669249 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -58.819 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -981.926967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.926967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.326967 (E_RNA) where: Base-Base interactions energy: -552.916 where: short stacking energy: -244.536 Base-Backbone interact. energy: 2.644 local terms energy: -284.055677 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -70.767 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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -872.469062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.469062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.669062 (E_RNA) where: Base-Base interactions energy: -483.121 where: short stacking energy: -204.735 Base-Backbone interact. energy: 5.837 local terms energy: -249.384430 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -47.658 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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -885.734150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.734150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.334150 (E_RNA) where: Base-Base interactions energy: -489.159 where: short stacking energy: -209.255 Base-Backbone interact. energy: -0.770 local terms energy: -246.404653 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -51.697 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1379.018669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.818669 (E_RNA) where: Base-Base interactions energy: -853.839 where: short stacking energy: -360.579 Base-Backbone interact. energy: -0.862 local terms energy: -373.117382 where: bonds (distance) C4'-P energy: -80.442 bonds (distance) P-C4' energy: -69.138 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -104.796 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: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1335.958020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.958020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.758020 (E_RNA) where: Base-Base interactions energy: -825.681 where: short stacking energy: -354.153 Base-Backbone interact. energy: 0.444 local terms energy: -359.520723 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -75.760 flat angles C4'-P-C4' energy: -73.513 flat angles P-C4'-P energy: -48.296 tors. eta vs tors. theta energy: -105.675 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1229.079653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.079653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.879653 (E_RNA) where: Base-Base interactions energy: -737.623 where: short stacking energy: -321.933 Base-Backbone interact. energy: -0.706 local terms energy: -339.550420 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -56.513 tors. eta vs tors. theta energy: -85.013 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: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1183.799470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.799470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.199470 (E_RNA) where: Base-Base interactions energy: -693.948 where: short stacking energy: -317.296 Base-Backbone interact. energy: -1.938 local terms energy: -340.313447 where: bonds (distance) C4'-P energy: -72.111 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -72.181 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -88.781 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1133.498179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.498179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.898179 (E_RNA) where: Base-Base interactions energy: -661.373 where: short stacking energy: -290.693 Base-Backbone interact. energy: -0.479 local terms energy: -324.045609 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -70.998 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -88.677 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1054.463227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.463227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.063227 (E_RNA) where: Base-Base interactions energy: -592.230 where: short stacking energy: -254.758 Base-Backbone interact. energy: -0.937 local terms energy: -311.895935 where: bonds (distance) C4'-P energy: -60.229 bonds (distance) P-C4' energy: -73.028 flat angles C4'-P-C4' energy: -70.574 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -62.655 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -972.526746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.526746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.726746 (E_RNA) where: Base-Base interactions energy: -567.576 where: short stacking energy: -253.762 Base-Backbone interact. energy: 1.212 local terms energy: -260.362365 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -58.921 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -968.533559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.533559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.933559 (E_RNA) where: Base-Base interactions energy: -569.097 where: short stacking energy: -249.125 Base-Backbone interact. energy: 2.078 local terms energy: -253.914275 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -62.465 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -891.968006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.968006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.168006 (E_RNA) where: Base-Base interactions energy: -498.467 where: short stacking energy: -210.662 Base-Backbone interact. energy: -1.951 local terms energy: -245.749841 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -56.099 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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -887.101597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.101597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.101597 (E_RNA) where: Base-Base interactions energy: -494.025 where: short stacking energy: -223.176 Base-Backbone interact. energy: -0.604 local terms energy: -248.472634 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -41.438 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1364.485157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.485157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.085157 (E_RNA) where: Base-Base interactions energy: -843.099 where: short stacking energy: -350.135 Base-Backbone interact. energy: -1.023 local terms energy: -370.963724 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -107.691 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: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1344.299815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.299815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.099815 (E_RNA) where: Base-Base interactions energy: -846.422 where: short stacking energy: -361.230 Base-Backbone interact. energy: -0.876 local terms energy: -345.802001 where: bonds (distance) C4'-P energy: -64.591 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -100.211 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1229.976734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.976734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.576734 (E_RNA) where: Base-Base interactions energy: -735.515 where: short stacking energy: -323.850 Base-Backbone interact. energy: -0.170 local terms energy: -344.891507 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -83.058 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -90.598 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1186.421033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.421033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.021033 (E_RNA) where: Base-Base interactions energy: -705.136 where: short stacking energy: -296.684 Base-Backbone interact. energy: -1.227 local terms energy: -330.658213 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -75.742 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -87.839 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1104.126116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.126116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.726116 (E_RNA) where: Base-Base interactions energy: -632.210 where: short stacking energy: -265.720 Base-Backbone interact. energy: -0.043 local terms energy: -322.473534 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -75.674 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -81.155 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: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1044.664057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.464057 (E_RNA) where: Base-Base interactions energy: -598.291 where: short stacking energy: -256.084 Base-Backbone interact. energy: -0.848 local terms energy: -303.324554 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -72.775 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -67.823 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -969.004773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.004773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.404773 (E_RNA) where: Base-Base interactions energy: -541.622 where: short stacking energy: -237.057 Base-Backbone interact. energy: -1.097 local terms energy: -278.686296 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -50.690 tors. eta vs tors. theta energy: -52.541 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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -921.686801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.686801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.286801 (E_RNA) where: Base-Base interactions energy: -508.959 where: short stacking energy: -216.027 Base-Backbone interact. energy: -1.190 local terms energy: -262.138193 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -49.029 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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -914.315671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.315671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.315671 (E_RNA) where: Base-Base interactions energy: -511.592 where: short stacking energy: -229.311 Base-Backbone interact. energy: -1.087 local terms energy: -257.636597 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -58.942 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: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -874.211000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.211000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.411000 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -190.408 Base-Backbone interact. energy: -0.385 local terms energy: -285.946170 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -66.031 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -54.524 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1381.668136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.668136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.268136 (E_RNA) where: Base-Base interactions energy: -861.354 where: short stacking energy: -362.609 Base-Backbone interact. energy: -0.912 local terms energy: -370.001612 where: bonds (distance) C4'-P energy: -67.316 bonds (distance) P-C4' energy: -73.075 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -110.546 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1338.022500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.022500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.622500 (E_RNA) where: Base-Base interactions energy: -819.505 where: short stacking energy: -356.407 Base-Backbone interact. energy: -0.695 local terms energy: -368.421986 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -77.393 flat angles P-C4'-P energy: -57.748 tors. eta vs tors. theta energy: -102.952 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1245.411493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.411493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.811493 (E_RNA) where: Base-Base interactions energy: -736.136 where: short stacking energy: -344.373 Base-Backbone interact. energy: -0.575 local terms energy: -361.100106 where: bonds (distance) C4'-P energy: -78.518 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -99.877 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: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1191.440114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.440114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.840114 (E_RNA) where: Base-Base interactions energy: -716.415 where: short stacking energy: -311.618 Base-Backbone interact. energy: -1.468 local terms energy: -325.956831 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -90.214 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: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1111.147996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.147996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.147996 (E_RNA) where: Base-Base interactions energy: -651.630 where: short stacking energy: -286.984 Base-Backbone interact. energy: -0.435 local terms energy: -315.082893 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -81.539 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -83.279 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1061.774450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.774450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.574450 (E_RNA) where: Base-Base interactions energy: -598.272 where: short stacking energy: -263.621 Base-Backbone interact. energy: 1.082 local terms energy: -313.383979 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -66.893 flat angles P-C4'-P energy: -52.132 tors. eta vs tors. theta energy: -73.214 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -981.027112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.027112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.427112 (E_RNA) where: Base-Base interactions energy: -556.887 where: short stacking energy: -235.313 Base-Backbone interact. energy: -0.773 local terms energy: -275.767248 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -59.965 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -954.363429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.363429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.963429 (E_RNA) where: Base-Base interactions energy: -537.097 where: short stacking energy: -237.823 Base-Backbone interact. energy: 1.001 local terms energy: -268.867651 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -52.906 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -910.373514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.373514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.973514 (E_RNA) where: Base-Base interactions energy: -487.270 where: short stacking energy: -225.567 Base-Backbone interact. energy: -0.034 local terms energy: -273.669488 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -59.452 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: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -896.406478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.406478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.006478 (E_RNA) where: Base-Base interactions energy: -482.358 where: short stacking energy: -196.425 Base-Backbone interact. energy: -0.812 local terms energy: -263.835791 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -64.304 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -39.498 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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1359.859041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.859041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.659041 (E_RNA) where: Base-Base interactions energy: -857.418 where: short stacking energy: -354.531 Base-Backbone interact. energy: 0.009 local terms energy: -351.249859 where: bonds (distance) C4'-P energy: -64.001 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -76.001 flat angles P-C4'-P energy: -50.805 tors. eta vs tors. theta energy: -101.134 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1336.543030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.543030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.143030 (E_RNA) where: Base-Base interactions energy: -801.973 where: short stacking energy: -336.065 Base-Backbone interact. energy: -0.828 local terms energy: -384.341850 where: bonds (distance) C4'-P energy: -73.161 bonds (distance) P-C4' energy: -82.660 flat angles C4'-P-C4' energy: -75.025 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -106.378 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: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1232.420504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.420504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.020504 (E_RNA) where: Base-Base interactions energy: -741.590 where: short stacking energy: -322.331 Base-Backbone interact. energy: 1.397 local terms energy: -342.827366 where: bonds (distance) C4'-P energy: -69.259 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -97.755 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: 384 Temperature: 1.050000 Total energy: -1219.134287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.134287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.734287 (E_RNA) where: Base-Base interactions energy: -730.635 where: short stacking energy: -330.098 Base-Backbone interact. energy: -0.533 local terms energy: -338.566173 where: bonds (distance) C4'-P energy: -66.826 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -73.550 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -98.960 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1118.642253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.642253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.442253 (E_RNA) where: Base-Base interactions energy: -659.978 where: short stacking energy: -293.451 Base-Backbone interact. energy: -0.232 local terms energy: -307.231829 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -86.402 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1041.470976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.470976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.070976 (E_RNA) where: Base-Base interactions energy: -604.928 where: short stacking energy: -247.232 Base-Backbone interact. energy: 0.191 local terms energy: -287.334258 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -70.111 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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1012.100627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.100627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.300627 (E_RNA) where: Base-Base interactions energy: -579.233 where: short stacking energy: -226.596 Base-Backbone interact. energy: -0.132 local terms energy: -286.936141 where: bonds (distance) C4'-P energy: -65.502 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -71.014 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -51.016 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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -939.288889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.288889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.688889 (E_RNA) where: Base-Base interactions energy: -497.252 where: short stacking energy: -225.106 Base-Backbone interact. energy: 0.780 local terms energy: -295.216965 where: bonds (distance) C4'-P energy: -67.243 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -46.321 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -893.366399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.366399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.566399 (E_RNA) where: Base-Base interactions energy: -498.695 where: short stacking energy: -208.816 Base-Backbone interact. energy: -0.293 local terms energy: -248.577689 where: bonds (distance) C4'-P energy: -60.242 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -51.399 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -934.577212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.577212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.377212 (E_RNA) where: Base-Base interactions energy: -531.541 where: short stacking energy: -224.636 Base-Backbone interact. energy: -1.309 local terms energy: -259.527088 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -58.360 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: 385 Temperature: 0.900000 Total energy: -1367.503154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.503154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.103154 (E_RNA) where: Base-Base interactions energy: -853.321 where: short stacking energy: -362.532 Base-Backbone interact. energy: -1.764 local terms energy: -363.017716 where: bonds (distance) C4'-P energy: -64.096 bonds (distance) P-C4' energy: -72.753 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -105.695 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1349.098911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.098911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.698911 (E_RNA) where: Base-Base interactions energy: -816.500 where: short stacking energy: -332.456 Base-Backbone interact. energy: 3.820 local terms energy: -387.019184 where: bonds (distance) C4'-P energy: -69.556 bonds (distance) P-C4' energy: -78.689 flat angles C4'-P-C4' energy: -70.360 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -111.192 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: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1227.682255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.682255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.482255 (E_RNA) where: Base-Base interactions energy: -723.910 where: short stacking energy: -312.186 Base-Backbone interact. energy: -1.086 local terms energy: -351.486829 where: bonds (distance) C4'-P energy: -68.242 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -76.205 flat angles P-C4'-P energy: -55.129 tors. eta vs tors. theta energy: -93.391 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: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1182.116576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.116576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.716576 (E_RNA) where: Base-Base interactions energy: -699.350 where: short stacking energy: -292.346 Base-Backbone interact. energy: -1.524 local terms energy: -331.842971 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -76.624 flat angles C4'-P-C4' energy: -74.442 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -82.674 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1101.454686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.454686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.654686 (E_RNA) where: Base-Base interactions energy: -639.111 where: short stacking energy: -276.529 Base-Backbone interact. energy: -1.202 local terms energy: -315.341976 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -78.719 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1086.472801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.472801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.272801 (E_RNA) where: Base-Base interactions energy: -633.424 where: short stacking energy: -304.893 Base-Backbone interact. energy: 2.376 local terms energy: -304.225052 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -62.910 flat angles C4'-P-C4' energy: -74.803 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -78.803 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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1031.320535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.320535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.720535 (E_RNA) where: Base-Base interactions energy: -605.402 where: short stacking energy: -243.605 Base-Backbone interact. energy: -0.139 local terms energy: -278.178963 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -43.866 tors. eta vs tors. theta energy: -71.837 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -964.804818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.804818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.404818 (E_RNA) where: Base-Base interactions energy: -524.572 where: short stacking energy: -239.663 Base-Backbone interact. energy: -1.867 local terms energy: -288.965951 where: bonds (distance) C4'-P energy: -69.498 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -56.625 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: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -901.314898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.314898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.914898 (E_RNA) where: Base-Base interactions energy: -474.513 where: short stacking energy: -221.264 Base-Backbone interact. energy: -0.505 local terms energy: -276.897242 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -42.779 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -899.201318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.201318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.601318 (E_RNA) where: Base-Base interactions energy: -480.855 where: short stacking energy: -195.255 Base-Backbone interact. energy: -1.437 local terms energy: -269.309831 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -66.992 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -43.693 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: 386 Temperature: 0.900000 Total energy: -1365.642651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.642651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.442651 (E_RNA) where: Base-Base interactions energy: -846.069 where: short stacking energy: -346.024 Base-Backbone interact. energy: -0.393 local terms energy: -367.979977 where: bonds (distance) C4'-P energy: -74.003 bonds (distance) P-C4' energy: -63.425 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -102.278 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1345.528085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.528085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.328085 (E_RNA) where: Base-Base interactions energy: -819.397 where: short stacking energy: -342.290 Base-Backbone interact. energy: -0.799 local terms energy: -374.131291 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -76.265 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -114.470 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: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1241.138546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.138546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.738546 (E_RNA) where: Base-Base interactions energy: -740.033 where: short stacking energy: -332.155 Base-Backbone interact. energy: -1.383 local terms energy: -350.322382 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -47.089 tors. eta vs tors. theta energy: -94.221 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: 386 Temperature: 1.050000 Total energy: -1165.527863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.527863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.127863 (E_RNA) where: Base-Base interactions energy: -703.035 where: short stacking energy: -296.562 Base-Backbone interact. energy: -1.651 local terms energy: -311.441628 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -71.416 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -88.160 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1114.875727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.875727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.275727 (E_RNA) where: Base-Base interactions energy: -639.028 where: short stacking energy: -278.570 Base-Backbone interact. energy: -1.566 local terms energy: -326.681923 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -66.604 flat angles C4'-P-C4' energy: -73.265 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -77.807 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1081.579915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.579915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.179915 (E_RNA) where: Base-Base interactions energy: -615.692 where: short stacking energy: -282.659 Base-Backbone interact. energy: 1.760 local terms energy: -318.247286 where: bonds (distance) C4'-P energy: -66.237 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -71.151 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -957.747767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.747767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.947767 (E_RNA) where: Base-Base interactions energy: -540.477 where: short stacking energy: -239.465 Base-Backbone interact. energy: -0.569 local terms energy: -270.901229 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -60.621 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: 386 Temperature: 1.250000 Total energy: -1019.674421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.674421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.274421 (E_RNA) where: Base-Base interactions energy: -585.361 where: short stacking energy: -241.591 Base-Backbone interact. energy: 6.612 local terms energy: -291.525366 where: bonds (distance) C4'-P energy: -60.627 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -75.048 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: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -919.001135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.001135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.001135 (E_RNA) where: Base-Base interactions energy: -510.225 where: short stacking energy: -223.455 Base-Backbone interact. energy: -1.623 local terms energy: -263.153632 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -45.732 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -874.211512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.211512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.811512 (E_RNA) where: Base-Base interactions energy: -479.652 where: short stacking energy: -195.607 Base-Backbone interact. energy: 1.096 local terms energy: -246.255720 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -40.968 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1373.275046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.275046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.875046 (E_RNA) where: Base-Base interactions energy: -863.679 where: short stacking energy: -352.152 Base-Backbone interact. energy: -1.611 local terms energy: -358.585281 where: bonds (distance) C4'-P energy: -65.347 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -101.132 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1353.540775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.540775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.140775 (E_RNA) where: Base-Base interactions energy: -834.895 where: short stacking energy: -359.640 Base-Backbone interact. energy: -1.462 local terms energy: -367.783574 where: bonds (distance) C4'-P energy: -64.434 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -53.219 tors. eta vs tors. theta energy: -113.107 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: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1250.802824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.802824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.402824 (E_RNA) where: Base-Base interactions energy: -753.796 where: short stacking energy: -328.733 Base-Backbone interact. energy: -0.864 local terms energy: -346.742634 where: bonds (distance) C4'-P energy: -68.455 bonds (distance) P-C4' energy: -69.601 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -93.227 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: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1172.436144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.436144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.036144 (E_RNA) where: Base-Base interactions energy: -675.193 where: short stacking energy: -294.640 Base-Backbone interact. energy: -1.873 local terms energy: -345.970490 where: bonds (distance) C4'-P energy: -71.146 bonds (distance) P-C4' energy: -70.322 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -84.288 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: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1179.718298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.718298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.318298 (E_RNA) where: Base-Base interactions energy: -693.905 where: short stacking energy: -279.407 Base-Backbone interact. energy: -3.236 local terms energy: -333.177520 where: bonds (distance) C4'-P energy: -72.743 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -67.194 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -80.199 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1084.946510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.946510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.546510 (E_RNA) where: Base-Base interactions energy: -619.760 where: short stacking energy: -252.866 Base-Backbone interact. energy: -0.898 local terms energy: -314.889149 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -70.775 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -71.409 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -977.055055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.055055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.655055 (E_RNA) where: Base-Base interactions energy: -540.565 where: short stacking energy: -240.990 Base-Backbone interact. energy: 0.339 local terms energy: -287.429368 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -65.771 flat angles C4'-P-C4' energy: -71.745 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -47.099 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -978.941117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.941117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.341117 (E_RNA) where: Base-Base interactions energy: -558.693 where: short stacking energy: -244.210 Base-Backbone interact. energy: 0.531 local terms energy: -273.178811 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -72.112 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -883.082365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.082365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.882365 (E_RNA) where: Base-Base interactions energy: -484.026 where: short stacking energy: -197.115 Base-Backbone interact. energy: -0.891 local terms energy: -255.965392 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -36.208 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -845.766392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.766392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.966392 (E_RNA) where: Base-Base interactions energy: -467.037 where: short stacking energy: -189.708 Base-Backbone interact. energy: 1.049 local terms energy: -233.978894 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -35.523 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: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1378.048421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.048421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.848421 (E_RNA) where: Base-Base interactions energy: -853.812 where: short stacking energy: -347.517 Base-Backbone interact. energy: -1.316 local terms energy: -371.720763 where: bonds (distance) C4'-P energy: -71.330 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -72.833 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -97.923 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1362.984910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.984910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.784910 (E_RNA) where: Base-Base interactions energy: -812.867 where: short stacking energy: -347.447 Base-Backbone interact. energy: -1.184 local terms energy: -397.734403 where: bonds (distance) C4'-P energy: -78.299 bonds (distance) P-C4' energy: -70.137 flat angles C4'-P-C4' energy: -78.547 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -114.363 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: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1231.296436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.296436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.896436 (E_RNA) where: Base-Base interactions energy: -736.207 where: short stacking energy: -318.589 Base-Backbone interact. energy: -1.793 local terms energy: -343.895674 where: bonds (distance) C4'-P energy: -63.953 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -97.452 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1182.427080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.427080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.027080 (E_RNA) where: Base-Base interactions energy: -683.906 where: short stacking energy: -301.889 Base-Backbone interact. energy: -0.444 local terms energy: -348.676921 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -81.473 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -92.910 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1150.848825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.848825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.648825 (E_RNA) where: Base-Base interactions energy: -675.166 where: short stacking energy: -276.442 Base-Backbone interact. energy: -0.984 local terms energy: -323.498446 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -83.343 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1061.569902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.569902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.569902 (E_RNA) where: Base-Base interactions energy: -610.952 where: short stacking energy: -266.587 Base-Backbone interact. energy: -2.267 local terms energy: -304.351035 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -74.491 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1058.203487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.203487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.803487 (E_RNA) where: Base-Base interactions energy: -632.422 where: short stacking energy: -258.249 Base-Backbone interact. energy: -0.496 local terms energy: -275.885215 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -70.934 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -53.349 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -951.847105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.847105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.247105 (E_RNA) where: Base-Base interactions energy: -521.775 where: short stacking energy: -224.202 Base-Backbone interact. energy: 2.308 local terms energy: -284.779278 where: bonds (distance) C4'-P energy: -64.770 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -48.381 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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -896.416126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.416126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.616126 (E_RNA) where: Base-Base interactions energy: -476.089 where: short stacking energy: -192.954 Base-Backbone interact. energy: -2.852 local terms energy: -271.675234 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -38.477 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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -846.415682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.415682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.415682 (E_RNA) where: Base-Base interactions energy: -466.146 where: short stacking energy: -199.900 Base-Backbone interact. energy: 0.262 local terms energy: -236.531347 where: bonds (distance) C4'-P energy: -69.351 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -41.231 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: 389 Temperature: 0.900000 Total energy: -1370.760199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.760199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.160199 (E_RNA) where: Base-Base interactions energy: -859.049 where: short stacking energy: -369.520 Base-Backbone interact. energy: -0.763 local terms energy: -363.348104 where: bonds (distance) C4'-P energy: -70.902 bonds (distance) P-C4' energy: -73.108 flat angles C4'-P-C4' energy: -69.515 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -102.257 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1351.472139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.472139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.872139 (E_RNA) where: Base-Base interactions energy: -834.378 where: short stacking energy: -373.266 Base-Backbone interact. energy: -0.962 local terms energy: -368.532236 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -70.459 flat angles C4'-P-C4' energy: -82.424 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -117.945 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1242.993348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.993348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.593348 (E_RNA) where: Base-Base interactions energy: -756.075 where: short stacking energy: -312.366 Base-Backbone interact. energy: -0.558 local terms energy: -336.960672 where: bonds (distance) C4'-P energy: -64.544 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -92.093 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: 389 Temperature: 1.050000 Total energy: -1183.191745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.191745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.791745 (E_RNA) where: Base-Base interactions energy: -695.124 where: short stacking energy: -305.811 Base-Backbone interact. energy: 1.158 local terms energy: -339.825708 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -90.046 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1151.260165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.260165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.260165 (E_RNA) where: Base-Base interactions energy: -678.740 where: short stacking energy: -307.920 Base-Backbone interact. energy: -0.144 local terms energy: -328.375850 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -74.296 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -90.523 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1051.089086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.089086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.089086 (E_RNA) where: Base-Base interactions energy: -612.303 where: short stacking energy: -267.596 Base-Backbone interact. energy: 8.247 local terms energy: -303.032992 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -65.023 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -72.368 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1058.313647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.313647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.913647 (E_RNA) where: Base-Base interactions energy: -620.176 where: short stacking energy: -248.758 Base-Backbone interact. energy: 0.404 local terms energy: -289.142375 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -71.564 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -64.047 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: 389 Temperature: 1.250000 Total energy: -889.259940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.259940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.059940 (E_RNA) where: Base-Base interactions energy: -496.740 where: short stacking energy: -202.269 Base-Backbone interact. energy: -0.549 local terms energy: -240.771340 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -35.292 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -881.727099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.727099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.527099 (E_RNA) where: Base-Base interactions energy: -467.581 where: short stacking energy: -200.589 Base-Backbone interact. energy: 0.251 local terms energy: -263.197461 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -52.678 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -869.196749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.196749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.396749 (E_RNA) where: Base-Base interactions energy: -473.168 where: short stacking energy: -200.263 Base-Backbone interact. energy: -0.108 local terms energy: -250.121604 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -42.999 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1396.187193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.187193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.787193 (E_RNA) where: Base-Base interactions energy: -850.663 where: short stacking energy: -346.585 Base-Backbone interact. energy: -2.011 local terms energy: -394.113119 where: bonds (distance) C4'-P energy: -78.331 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -85.002 flat angles P-C4'-P energy: -50.968 tors. eta vs tors. theta energy: -106.933 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1337.284711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.284711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.084711 (E_RNA) where: Base-Base interactions energy: -826.076 where: short stacking energy: -362.720 Base-Backbone interact. energy: -0.960 local terms energy: -359.048869 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -76.263 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -105.622 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: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1240.550945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.550945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.350945 (E_RNA) where: Base-Base interactions energy: -722.464 where: short stacking energy: -304.016 Base-Backbone interact. energy: -1.040 local terms energy: -365.847528 where: bonds (distance) C4'-P energy: -66.617 bonds (distance) P-C4' energy: -72.117 flat angles C4'-P-C4' energy: -79.215 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -90.209 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: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1153.757817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.757817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.357817 (E_RNA) where: Base-Base interactions energy: -693.585 where: short stacking energy: -301.886 Base-Backbone interact. energy: -1.060 local terms energy: -309.712219 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -81.013 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1181.532190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.532190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.332190 (E_RNA) where: Base-Base interactions energy: -679.776 where: short stacking energy: -300.455 Base-Backbone interact. energy: -0.794 local terms energy: -349.762345 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -76.774 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -95.004 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1061.852302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.852302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.252302 (E_RNA) where: Base-Base interactions energy: -594.015 where: short stacking energy: -274.601 Base-Backbone interact. energy: -1.417 local terms energy: -318.819959 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -82.722 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1058.685998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.685998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.285998 (E_RNA) where: Base-Base interactions energy: -601.989 where: short stacking energy: -248.967 Base-Backbone interact. energy: 0.089 local terms energy: -307.385958 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -80.116 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -80.196 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: 390 Temperature: 1.250000 Total energy: -902.396478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.396478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.596478 (E_RNA) where: Base-Base interactions energy: -495.679 where: short stacking energy: -208.770 Base-Backbone interact. energy: -1.096 local terms energy: -259.821316 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -48.350 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -909.719051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.719051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.119051 (E_RNA) where: Base-Base interactions energy: -532.908 where: short stacking energy: -231.755 Base-Backbone interact. energy: 0.778 local terms energy: -229.988686 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -44.159 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -871.189328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.189328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.389328 (E_RNA) where: Base-Base interactions energy: -484.327 where: short stacking energy: -208.776 Base-Backbone interact. energy: -0.889 local terms energy: -240.173344 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -47.640 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: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1387.353042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.353042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.953042 (E_RNA) where: Base-Base interactions energy: -868.974 where: short stacking energy: -361.983 Base-Backbone interact. energy: -0.843 local terms energy: -368.135305 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -80.198 flat angles P-C4'-P energy: -51.159 tors. eta vs tors. theta energy: -107.905 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1327.019295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.019295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.619295 (E_RNA) where: Base-Base interactions energy: -815.319 where: short stacking energy: -338.828 Base-Backbone interact. energy: -0.795 local terms energy: -361.504683 where: bonds (distance) C4'-P energy: -64.841 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -75.344 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -105.793 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: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1235.195105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.195105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.795105 (E_RNA) where: Base-Base interactions energy: -758.238 where: short stacking energy: -317.828 Base-Backbone interact. energy: 1.488 local terms energy: -329.045697 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -67.758 flat angles C4'-P-C4' energy: -70.939 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -87.921 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: 391 Temperature: 1.050000 Total energy: -1210.991801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.991801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.191801 (E_RNA) where: Base-Base interactions energy: -718.237 where: short stacking energy: -306.905 Base-Backbone interact. energy: 1.952 local terms energy: -348.906650 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -76.022 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -97.604 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1145.241398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.241398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.041398 (E_RNA) where: Base-Base interactions energy: -698.753 where: short stacking energy: -293.047 Base-Backbone interact. energy: 1.456 local terms energy: -296.744858 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -79.973 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: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1045.614035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.614035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.214035 (E_RNA) where: Base-Base interactions energy: -604.991 where: short stacking energy: -258.292 Base-Backbone interact. energy: -0.636 local terms energy: -290.586225 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -75.909 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1063.811655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.811655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.011655 (E_RNA) where: Base-Base interactions energy: -616.247 where: short stacking energy: -271.403 Base-Backbone interact. energy: 0.153 local terms energy: -301.918395 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -74.544 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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -951.318597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.318597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.318597 (E_RNA) where: Base-Base interactions energy: -527.358 where: short stacking energy: -211.369 Base-Backbone interact. energy: -1.894 local terms energy: -278.066608 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -47.918 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: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -895.587464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.587464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.387464 (E_RNA) where: Base-Base interactions energy: -487.839 where: short stacking energy: -205.369 Base-Backbone interact. energy: -1.999 local terms energy: -254.549061 where: bonds (distance) C4'-P energy: -63.075 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -36.987 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -873.423342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.423342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.023342 (E_RNA) where: Base-Base interactions energy: -471.869 where: short stacking energy: -213.300 Base-Backbone interact. energy: -1.087 local terms energy: -251.067054 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -55.157 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1373.320823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.320823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.120823 (E_RNA) where: Base-Base interactions energy: -840.155 where: short stacking energy: -363.209 Base-Backbone interact. energy: -0.974 local terms energy: -380.991460 where: bonds (distance) C4'-P energy: -75.048 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -77.573 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -106.027 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1370.169190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.169190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.169190 (E_RNA) where: Base-Base interactions energy: -860.921 where: short stacking energy: -356.292 Base-Backbone interact. energy: -0.797 local terms energy: -364.450381 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -78.052 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -106.664 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: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1229.403240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.403240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.003240 (E_RNA) where: Base-Base interactions energy: -749.707 where: short stacking energy: -323.303 Base-Backbone interact. energy: -0.939 local terms energy: -329.357631 where: bonds (distance) C4'-P energy: -59.365 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -70.258 flat angles P-C4'-P energy: -46.243 tors. eta vs tors. theta energy: -89.299 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1195.724460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.724460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.524460 (E_RNA) where: Base-Base interactions energy: -717.011 where: short stacking energy: -285.866 Base-Backbone interact. energy: 0.784 local terms energy: -328.297024 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -86.434 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1103.835909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.835909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.635909 (E_RNA) where: Base-Base interactions energy: -658.922 where: short stacking energy: -281.362 Base-Backbone interact. energy: -3.348 local terms energy: -290.365654 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -79.584 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1079.589027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.589027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.189027 (E_RNA) where: Base-Base interactions energy: -628.217 where: short stacking energy: -277.653 Base-Backbone interact. energy: -0.797 local terms energy: -301.175350 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -74.287 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1056.533654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.533654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.133654 (E_RNA) where: Base-Base interactions energy: -616.747 where: short stacking energy: -248.773 Base-Backbone interact. energy: 0.451 local terms energy: -290.837298 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -68.706 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -74.561 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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -939.173209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.173209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.573209 (E_RNA) where: Base-Base interactions energy: -545.038 where: short stacking energy: -233.548 Base-Backbone interact. energy: 0.580 local terms energy: -247.115239 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -59.767 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -931.883840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.883840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.283840 (E_RNA) where: Base-Base interactions energy: -512.165 where: short stacking energy: -238.945 Base-Backbone interact. energy: -2.163 local terms energy: -269.955044 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -54.854 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: 392 Temperature: 1.350000 Total energy: -868.921453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.921453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.521453 (E_RNA) where: Base-Base interactions energy: -471.559 where: short stacking energy: -207.532 Base-Backbone interact. energy: -1.042 local terms energy: -246.920533 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -39.688 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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1380.114857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.114857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.714857 (E_RNA) where: Base-Base interactions energy: -866.691 where: short stacking energy: -358.570 Base-Backbone interact. energy: -1.557 local terms energy: -362.466821 where: bonds (distance) C4'-P energy: -69.504 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -79.884 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -102.708 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: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1357.631361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.631361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.031361 (E_RNA) where: Base-Base interactions energy: -835.900 where: short stacking energy: -346.476 Base-Backbone interact. energy: 0.579 local terms energy: -374.710895 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -74.815 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -56.877 tors. eta vs tors. theta energy: -102.985 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: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1246.040568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.040568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.640568 (E_RNA) where: Base-Base interactions energy: -743.553 where: short stacking energy: -331.942 Base-Backbone interact. energy: -1.500 local terms energy: -351.587261 where: bonds (distance) C4'-P energy: -64.565 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -71.913 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -95.723 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1220.841421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.841421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.441421 (E_RNA) where: Base-Base interactions energy: -732.124 where: short stacking energy: -316.998 Base-Backbone interact. energy: -0.904 local terms energy: -338.413469 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -70.931 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -87.018 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1116.022758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.022758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.822758 (E_RNA) where: Base-Base interactions energy: -629.936 where: short stacking energy: -257.971 Base-Backbone interact. energy: -1.321 local terms energy: -333.565750 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -75.456 flat angles C4'-P-C4' energy: -79.272 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -77.063 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1052.980733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.980733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.580733 (E_RNA) where: Base-Base interactions energy: -609.019 where: short stacking energy: -244.390 Base-Backbone interact. energy: 0.140 local terms energy: -294.701944 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -64.073 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1061.528560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.528560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.128560 (E_RNA) where: Base-Base interactions energy: -609.320 where: short stacking energy: -258.803 Base-Backbone interact. energy: 0.699 local terms energy: -303.506991 where: bonds (distance) C4'-P energy: -64.238 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -66.573 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: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -931.822269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.822269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.422269 (E_RNA) where: Base-Base interactions energy: -510.487 where: short stacking energy: -229.146 Base-Backbone interact. energy: 0.435 local terms energy: -272.370708 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -53.604 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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -936.289812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.289812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.489812 (E_RNA) where: Base-Base interactions energy: -524.834 where: short stacking energy: -236.784 Base-Backbone interact. energy: -0.539 local terms energy: -265.116109 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -63.989 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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -861.799763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.799763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.199763 (E_RNA) where: Base-Base interactions energy: -482.843 where: short stacking energy: -213.610 Base-Backbone interact. energy: -0.376 local terms energy: -230.980901 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -43.291 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: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1388.381769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.381769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.981769 (E_RNA) where: Base-Base interactions energy: -865.849 where: short stacking energy: -356.750 Base-Backbone interact. energy: -1.310 local terms energy: -371.822277 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -57.427 tors. eta vs tors. theta energy: -108.479 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1319.488244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.488244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.088244 (E_RNA) where: Base-Base interactions energy: -807.996 where: short stacking energy: -322.613 Base-Backbone interact. energy: -1.101 local terms energy: -360.991377 where: bonds (distance) C4'-P energy: -75.317 bonds (distance) P-C4' energy: -72.285 flat angles C4'-P-C4' energy: -76.738 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -89.198 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: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1238.714996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.714996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.314996 (E_RNA) where: Base-Base interactions energy: -752.403 where: short stacking energy: -338.781 Base-Backbone interact. energy: 1.445 local terms energy: -338.356650 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -102.996 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1217.610799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.610799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.210799 (E_RNA) where: Base-Base interactions energy: -739.845 where: short stacking energy: -321.447 Base-Backbone interact. energy: -0.074 local terms energy: -328.292534 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -74.405 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -86.805 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: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1157.678119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.678119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.278119 (E_RNA) where: Base-Base interactions energy: -695.773 where: short stacking energy: -279.028 Base-Backbone interact. energy: 1.491 local terms energy: -313.996131 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -70.270 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -80.947 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: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1042.343565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.343565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.143565 (E_RNA) where: Base-Base interactions energy: -611.259 where: short stacking energy: -260.102 Base-Backbone interact. energy: -0.689 local terms energy: -279.195957 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -61.472 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1071.435029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.435029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.835029 (E_RNA) where: Base-Base interactions energy: -621.213 where: short stacking energy: -281.994 Base-Backbone interact. energy: 0.220 local terms energy: -302.841819 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -76.313 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -949.176231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.176231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.376231 (E_RNA) where: Base-Base interactions energy: -515.602 where: short stacking energy: -225.392 Base-Backbone interact. energy: -1.163 local terms energy: -286.611028 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -63.471 flat angles P-C4'-P energy: -44.976 tors. eta vs tors. theta energy: -53.409 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -955.020631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.020631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.820631 (E_RNA) where: Base-Base interactions energy: -520.591 where: short stacking energy: -222.426 Base-Backbone interact. energy: -0.538 local terms energy: -282.691480 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -73.241 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -62.704 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -861.141697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.141697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.541697 (E_RNA) where: Base-Base interactions energy: -478.096 where: short stacking energy: -201.271 Base-Backbone interact. energy: 2.781 local terms energy: -238.226648 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -38.035 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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1388.509192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.509192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.709192 (E_RNA) where: Base-Base interactions energy: -849.406 where: short stacking energy: -363.309 Base-Backbone interact. energy: -0.938 local terms energy: -392.365488 where: bonds (distance) C4'-P energy: -69.466 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -77.615 flat angles P-C4'-P energy: -60.415 tors. eta vs tors. theta energy: -111.509 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: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1326.234759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.234759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.834759 (E_RNA) where: Base-Base interactions energy: -803.803 where: short stacking energy: -347.628 Base-Backbone interact. energy: 0.220 local terms energy: -373.251384 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -71.748 flat angles C4'-P-C4' energy: -81.445 flat angles P-C4'-P energy: -52.434 tors. eta vs tors. theta energy: -106.494 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1214.682785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.682785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.482785 (E_RNA) where: Base-Base interactions energy: -715.016 where: short stacking energy: -336.938 Base-Backbone interact. energy: -0.317 local terms energy: -348.149169 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -62.355 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -51.659 tors. eta vs tors. theta energy: -98.591 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: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1226.450046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.450046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.050046 (E_RNA) where: Base-Base interactions energy: -728.660 where: short stacking energy: -317.917 Base-Backbone interact. energy: -1.152 local terms energy: -347.237797 where: bonds (distance) C4'-P energy: -66.180 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -71.638 flat angles P-C4'-P energy: -55.626 tors. eta vs tors. theta energy: -95.130 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: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1114.005928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.005928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.805928 (E_RNA) where: Base-Base interactions energy: -630.558 where: short stacking energy: -277.707 Base-Backbone interact. energy: -0.645 local terms energy: -331.602171 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -46.281 tors. eta vs tors. theta energy: -76.908 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1094.647837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.647837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.247837 (E_RNA) where: Base-Base interactions energy: -620.984 where: short stacking energy: -274.244 Base-Backbone interact. energy: -1.599 local terms energy: -322.665574 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -70.477 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -71.757 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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1013.292017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.292017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.892017 (E_RNA) where: Base-Base interactions energy: -586.025 where: short stacking energy: -265.079 Base-Backbone interact. energy: 0.348 local terms energy: -278.214299 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -74.934 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -930.072303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.072303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.272303 (E_RNA) where: Base-Base interactions energy: -516.541 where: short stacking energy: -224.124 Base-Backbone interact. energy: -1.173 local terms energy: -266.558792 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -50.351 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -918.384052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.384052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.984052 (E_RNA) where: Base-Base interactions energy: -509.889 where: short stacking energy: -209.431 Base-Backbone interact. energy: 1.989 local terms energy: -261.084013 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -58.913 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -859.327027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.327027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.527027 (E_RNA) where: Base-Base interactions energy: -467.882 where: short stacking energy: -199.033 Base-Backbone interact. energy: -1.697 local terms energy: -243.947654 where: bonds (distance) C4'-P energy: -64.526 bonds (distance) P-C4' energy: -73.005 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -38.620 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: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1374.833508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.833508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.233508 (E_RNA) where: Base-Base interactions energy: -836.486 where: short stacking energy: -363.201 Base-Backbone interact. energy: -1.091 local terms energy: -389.657177 where: bonds (distance) C4'-P energy: -70.030 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -76.120 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -115.423 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: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1356.396606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.396606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.196606 (E_RNA) where: Base-Base interactions energy: -841.627 where: short stacking energy: -356.786 Base-Backbone interact. energy: -1.684 local terms energy: -361.885417 where: bonds (distance) C4'-P energy: -71.444 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -81.198 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -101.546 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1227.417251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.417251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.817251 (E_RNA) where: Base-Base interactions energy: -726.316 where: short stacking energy: -319.221 Base-Backbone interact. energy: 1.562 local terms energy: -355.062364 where: bonds (distance) C4'-P energy: -73.654 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -71.837 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -93.663 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1212.858496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.858496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.658496 (E_RNA) where: Base-Base interactions energy: -707.079 where: short stacking energy: -310.609 Base-Backbone interact. energy: 0.216 local terms energy: -354.795759 where: bonds (distance) C4'-P energy: -68.481 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -80.944 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -98.775 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1136.380007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.380007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.980007 (E_RNA) where: Base-Base interactions energy: -684.436 where: short stacking energy: -289.582 Base-Backbone interact. energy: 1.407 local terms energy: -303.951663 where: bonds (distance) C4'-P energy: -60.524 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -75.946 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1084.461413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.461413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.261413 (E_RNA) where: Base-Base interactions energy: -620.612 where: short stacking energy: -265.047 Base-Backbone interact. energy: -0.777 local terms energy: -311.873163 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -77.325 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1037.599949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.599949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.799949 (E_RNA) where: Base-Base interactions energy: -594.757 where: short stacking energy: -240.462 Base-Backbone interact. energy: -1.651 local terms energy: -295.391667 where: bonds (distance) C4'-P energy: -68.052 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -70.975 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -63.853 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -930.636135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.636135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.036135 (E_RNA) where: Base-Base interactions energy: -514.234 where: short stacking energy: -224.577 Base-Backbone interact. energy: 0.586 local terms energy: -269.388884 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -50.883 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -903.893689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.893689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.693689 (E_RNA) where: Base-Base interactions energy: -494.478 where: short stacking energy: -212.780 Base-Backbone interact. energy: -0.827 local terms energy: -266.388561 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -56.934 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -900.588125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.588125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.188125 (E_RNA) where: Base-Base interactions energy: -501.277 where: short stacking energy: -206.424 Base-Backbone interact. energy: 0.148 local terms energy: -250.059675 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -55.090 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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1380.691784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.691784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.691784 (E_RNA) where: Base-Base interactions energy: -838.579 where: short stacking energy: -376.569 Base-Backbone interact. energy: -0.544 local terms energy: -397.568627 where: bonds (distance) C4'-P energy: -73.095 bonds (distance) P-C4' energy: -77.373 flat angles C4'-P-C4' energy: -74.833 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -119.600 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1356.865472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.865472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.665472 (E_RNA) where: Base-Base interactions energy: -850.416 where: short stacking energy: -343.367 Base-Backbone interact. energy: -2.357 local terms energy: -352.892614 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -68.972 flat angles C4'-P-C4' energy: -77.015 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -98.901 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1212.685824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.685824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.485824 (E_RNA) where: Base-Base interactions energy: -743.994 where: short stacking energy: -298.646 Base-Backbone interact. energy: -2.921 local terms energy: -314.570512 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -73.879 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -75.440 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1208.701249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.701249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.501249 (E_RNA) where: Base-Base interactions energy: -713.541 where: short stacking energy: -294.186 Base-Backbone interact. energy: 3.219 local terms energy: -347.178447 where: bonds (distance) C4'-P energy: -64.312 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -78.406 flat angles P-C4'-P energy: -50.911 tors. eta vs tors. theta energy: -84.838 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: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1138.064672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.064672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.864672 (E_RNA) where: Base-Base interactions energy: -667.923 where: short stacking energy: -287.735 Base-Backbone interact. energy: 0.454 local terms energy: -319.395882 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -82.793 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1054.200567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.200567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.800567 (E_RNA) where: Base-Base interactions energy: -586.987 where: short stacking energy: -229.993 Base-Backbone interact. energy: -1.929 local terms energy: -315.884495 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -68.292 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -63.454 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1050.522481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.522481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.922481 (E_RNA) where: Base-Base interactions energy: -601.152 where: short stacking energy: -266.609 Base-Backbone interact. energy: 3.885 local terms energy: -314.655670 where: bonds (distance) C4'-P energy: -65.132 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -75.388 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -945.543453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.543453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.943453 (E_RNA) where: Base-Base interactions energy: -504.838 where: short stacking energy: -237.515 Base-Backbone interact. energy: 0.130 local terms energy: -293.235586 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -53.765 tors. eta vs tors. theta energy: -59.904 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -895.926682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.926682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.326682 (E_RNA) where: Base-Base interactions energy: -496.342 where: short stacking energy: -214.618 Base-Backbone interact. energy: -2.841 local terms energy: -249.144286 where: bonds (distance) C4'-P energy: -63.681 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -46.145 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -882.702822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.702822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.302822 (E_RNA) where: Base-Base interactions energy: -478.572 where: short stacking energy: -208.404 Base-Backbone interact. energy: -0.877 local terms energy: -253.853351 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -45.569 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1377.964423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.964423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.764423 (E_RNA) where: Base-Base interactions energy: -834.995 where: short stacking energy: -353.120 Base-Backbone interact. energy: 0.118 local terms energy: -391.886963 where: bonds (distance) C4'-P energy: -70.746 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -79.982 flat angles P-C4'-P energy: -63.100 tors. eta vs tors. theta energy: -106.679 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: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1347.101093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.101093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.701093 (E_RNA) where: Base-Base interactions energy: -833.371 where: short stacking energy: -342.216 Base-Backbone interact. energy: 0.625 local terms energy: -364.954403 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -71.553 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -97.199 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: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1213.081436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.081436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.881436 (E_RNA) where: Base-Base interactions energy: -734.402 where: short stacking energy: -305.261 Base-Backbone interact. energy: -1.204 local terms energy: -326.274891 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -68.692 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -85.331 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: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1246.915772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.915772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.515772 (E_RNA) where: Base-Base interactions energy: -754.210 where: short stacking energy: -339.657 Base-Backbone interact. energy: 0.329 local terms energy: -343.634920 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -99.134 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: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1142.824796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.824796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.624796 (E_RNA) where: Base-Base interactions energy: -680.004 where: short stacking energy: -284.164 Base-Backbone interact. energy: 0.339 local terms energy: -311.960340 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -85.788 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1047.304078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.304078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.104078 (E_RNA) where: Base-Base interactions energy: -577.487 where: short stacking energy: -242.113 Base-Backbone interact. energy: -4.067 local terms energy: -314.550114 where: bonds (distance) C4'-P energy: -65.644 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -63.662 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1038.406516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.406516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.006516 (E_RNA) where: Base-Base interactions energy: -574.260 where: short stacking energy: -242.531 Base-Backbone interact. energy: 2.016 local terms energy: -316.761780 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -71.339 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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -928.033060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.033060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.833060 (E_RNA) where: Base-Base interactions energy: -505.773 where: short stacking energy: -208.450 Base-Backbone interact. energy: -1.883 local terms energy: -269.176501 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -41.320 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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -913.396538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.396538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.596538 (E_RNA) where: Base-Base interactions energy: -508.267 where: short stacking energy: -215.065 Base-Backbone interact. energy: -2.890 local terms energy: -256.439622 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -51.282 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -887.026207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.026207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.626207 (E_RNA) where: Base-Base interactions energy: -498.983 where: short stacking energy: -224.911 Base-Backbone interact. energy: -0.852 local terms energy: -237.791584 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -57.699 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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1385.431637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.431637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.231637 (E_RNA) where: Base-Base interactions energy: -839.322 where: short stacking energy: -363.089 Base-Backbone interact. energy: -1.712 local terms energy: -393.198245 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -73.599 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -110.176 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: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1340.953669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.953669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.353669 (E_RNA) where: Base-Base interactions energy: -835.712 where: short stacking energy: -358.480 Base-Backbone interact. energy: 1.266 local terms energy: -358.907828 where: bonds (distance) C4'-P energy: -65.247 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -77.466 flat angles P-C4'-P energy: -55.890 tors. eta vs tors. theta energy: -99.026 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: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1231.709599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.709599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.509599 (E_RNA) where: Base-Base interactions energy: -723.889 where: short stacking energy: -309.979 Base-Backbone interact. energy: -0.500 local terms energy: -356.120855 where: bonds (distance) C4'-P energy: -65.947 bonds (distance) P-C4' energy: -66.769 flat angles C4'-P-C4' energy: -72.881 flat angles P-C4'-P energy: -59.191 tors. eta vs tors. theta energy: -91.334 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: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1218.584590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.584590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.384590 (E_RNA) where: Base-Base interactions energy: -730.539 where: short stacking energy: -313.712 Base-Backbone interact. energy: -0.644 local terms energy: -336.201988 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -62.348 flat angles C4'-P-C4' energy: -69.316 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -87.534 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1166.038831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.038831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.638831 (E_RNA) where: Base-Base interactions energy: -707.225 where: short stacking energy: -293.532 Base-Backbone interact. energy: 1.802 local terms energy: -311.216350 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -68.682 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -85.031 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1028.835681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.835681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.235681 (E_RNA) where: Base-Base interactions energy: -593.659 where: short stacking energy: -255.212 Base-Backbone interact. energy: -0.455 local terms energy: -287.121028 where: bonds (distance) C4'-P energy: -71.373 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -63.139 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1007.726038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.726038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.326038 (E_RNA) where: Base-Base interactions energy: -577.563 where: short stacking energy: -258.662 Base-Backbone interact. energy: 1.920 local terms energy: -282.682208 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -63.465 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -72.687 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -951.717320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.717320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.317320 (E_RNA) where: Base-Base interactions energy: -542.426 where: short stacking energy: -237.124 Base-Backbone interact. energy: -0.210 local terms energy: -259.681364 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -66.736 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -889.537980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.537980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.737980 (E_RNA) where: Base-Base interactions energy: -471.657 where: short stacking energy: -188.958 Base-Backbone interact. energy: -1.246 local terms energy: -270.835237 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -40.104 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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -841.880329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.880329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.280329 (E_RNA) where: Base-Base interactions energy: -454.867 where: short stacking energy: -180.903 Base-Backbone interact. energy: -0.839 local terms energy: -238.574049 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -39.686 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1364.360524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.360524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.960524 (E_RNA) where: Base-Base interactions energy: -834.379 where: short stacking energy: -353.875 Base-Backbone interact. energy: -1.004 local terms energy: -379.578248 where: bonds (distance) C4'-P energy: -75.128 bonds (distance) P-C4' energy: -67.320 flat angles C4'-P-C4' energy: -78.097 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -108.671 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1325.858084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.858084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.258084 (E_RNA) where: Base-Base interactions energy: -832.525 where: short stacking energy: -333.852 Base-Backbone interact. energy: -1.194 local terms energy: -344.539019 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -96.793 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1233.727692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.727692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.927692 (E_RNA) where: Base-Base interactions energy: -744.223 where: short stacking energy: -339.287 Base-Backbone interact. energy: -1.626 local terms energy: -342.078532 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -67.928 flat angles C4'-P-C4' energy: -75.873 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -94.626 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1189.429271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.429271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.229271 (E_RNA) where: Base-Base interactions energy: -706.198 where: short stacking energy: -292.068 Base-Backbone interact. energy: -0.464 local terms energy: -331.567061 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -74.967 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -89.149 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1226.985845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.985845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.585845 (E_RNA) where: Base-Base interactions energy: -717.890 where: short stacking energy: -302.352 Base-Backbone interact. energy: -1.624 local terms energy: -358.072363 where: bonds (distance) C4'-P energy: -72.237 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -55.663 tors. eta vs tors. theta energy: -93.814 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: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1029.977088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.977088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.377088 (E_RNA) where: Base-Base interactions energy: -588.256 where: short stacking energy: -249.425 Base-Backbone interact. energy: 0.797 local terms energy: -294.918284 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -71.589 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: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1014.900958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.900958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.700958 (E_RNA) where: Base-Base interactions energy: -578.237 where: short stacking energy: -257.545 Base-Backbone interact. energy: -1.643 local terms energy: -283.820574 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -63.794 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: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -958.517701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.517701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.517701 (E_RNA) where: Base-Base interactions energy: -545.868 where: short stacking energy: -231.626 Base-Backbone interact. energy: -0.581 local terms energy: -268.068391 where: bonds (distance) C4'-P energy: -56.939 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -61.304 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: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -897.796682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.796682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.596682 (E_RNA) where: Base-Base interactions energy: -481.745 where: short stacking energy: -215.354 Base-Backbone interact. energy: 0.111 local terms energy: -264.962402 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -48.953 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -859.043103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.043103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.643103 (E_RNA) where: Base-Base interactions energy: -491.965 where: short stacking energy: -204.538 Base-Backbone interact. energy: 0.716 local terms energy: -227.393988 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -43.325 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1353.466847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.466847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.266847 (E_RNA) where: Base-Base interactions energy: -835.750 where: short stacking energy: -369.929 Base-Backbone interact. energy: -1.740 local terms energy: -364.776937 where: bonds (distance) C4'-P energy: -65.193 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -81.632 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -115.324 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1360.943821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.943821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.743821 (E_RNA) where: Base-Base interactions energy: -847.329 where: short stacking energy: -347.047 Base-Backbone interact. energy: -1.841 local terms energy: -360.574489 where: bonds (distance) C4'-P energy: -64.312 bonds (distance) P-C4' energy: -72.393 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -95.801 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1256.728833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.728833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.528833 (E_RNA) where: Base-Base interactions energy: -752.126 where: short stacking energy: -340.378 Base-Backbone interact. energy: -0.415 local terms energy: -352.986984 where: bonds (distance) C4'-P energy: -65.639 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -73.876 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -99.212 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: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1172.665249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.665249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.265249 (E_RNA) where: Base-Base interactions energy: -695.412 where: short stacking energy: -317.682 Base-Backbone interact. energy: -0.742 local terms energy: -327.111173 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -84.291 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1167.814300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.814300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.414300 (E_RNA) where: Base-Base interactions energy: -669.988 where: short stacking energy: -277.315 Base-Backbone interact. energy: -0.701 local terms energy: -347.725329 where: bonds (distance) C4'-P energy: -76.485 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -71.405 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -87.764 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1039.001612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.001612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.601612 (E_RNA) where: Base-Base interactions energy: -597.028 where: short stacking energy: -255.063 Base-Backbone interact. energy: -0.763 local terms energy: -291.810989 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -69.669 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: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1033.858965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.858965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.458965 (E_RNA) where: Base-Base interactions energy: -600.096 where: short stacking energy: -284.233 Base-Backbone interact. energy: -1.873 local terms energy: -282.489950 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -69.219 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -61.133 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -996.737744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.737744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.137744 (E_RNA) where: Base-Base interactions energy: -572.095 where: short stacking energy: -258.749 Base-Backbone interact. energy: -0.674 local terms energy: -276.368917 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -67.187 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -901.386001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.386001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.386001 (E_RNA) where: Base-Base interactions energy: -519.821 where: short stacking energy: -210.085 Base-Backbone interact. energy: -2.082 local terms energy: -235.483066 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -40.614 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: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -888.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.666362 (E_RNA) where: Base-Base interactions energy: -479.562 where: short stacking energy: -228.779 Base-Backbone interact. energy: -0.596 local terms energy: -257.508338 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -54.412 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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1378.209603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.209603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.809603 (E_RNA) where: Base-Base interactions energy: -857.316 where: short stacking energy: -368.564 Base-Backbone interact. energy: -0.837 local terms energy: -370.656878 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -56.165 tors. eta vs tors. theta energy: -109.160 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1377.493822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.493822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.293822 (E_RNA) where: Base-Base interactions energy: -853.111 where: short stacking energy: -362.315 Base-Backbone interact. energy: -0.443 local terms energy: -372.740096 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -70.478 flat angles C4'-P-C4' energy: -77.241 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -109.584 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: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1253.986117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.986117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.586117 (E_RNA) where: Base-Base interactions energy: -757.688 where: short stacking energy: -324.892 Base-Backbone interact. energy: -0.591 local terms energy: -346.306918 where: bonds (distance) C4'-P energy: -69.820 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -78.752 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -91.783 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1133.467932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.467932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.267932 (E_RNA) where: Base-Base interactions energy: -658.880 where: short stacking energy: -294.931 Base-Backbone interact. energy: 1.891 local terms energy: -325.279100 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -77.470 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1165.421791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.421791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.821791 (E_RNA) where: Base-Base interactions energy: -702.605 where: short stacking energy: -295.837 Base-Backbone interact. energy: -0.453 local terms energy: -314.763549 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -74.163 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -81.977 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1049.669188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.669188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.869188 (E_RNA) where: Base-Base interactions energy: -615.216 where: short stacking energy: -263.811 Base-Backbone interact. energy: -0.454 local terms energy: -288.199325 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -74.976 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -55.788 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1024.206070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.206070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.606070 (E_RNA) where: Base-Base interactions energy: -596.844 where: short stacking energy: -243.626 Base-Backbone interact. energy: 1.655 local terms energy: -281.416652 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -59.775 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -970.728954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.728954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.528954 (E_RNA) where: Base-Base interactions energy: -546.769 where: short stacking energy: -244.538 Base-Backbone interact. energy: -1.601 local terms energy: -271.159551 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -66.606 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -59.483 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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -919.363497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.363497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.163497 (E_RNA) where: Base-Base interactions energy: -520.324 where: short stacking energy: -224.248 Base-Backbone interact. energy: -1.166 local terms energy: -246.673252 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -55.672 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -850.511143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.511143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.111143 (E_RNA) where: Base-Base interactions energy: -447.560 where: short stacking energy: -187.190 Base-Backbone interact. energy: -2.382 local terms energy: -251.169394 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -37.007 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1388.767160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.767160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.167160 (E_RNA) where: Base-Base interactions energy: -855.038 where: short stacking energy: -357.866 Base-Backbone interact. energy: -0.196 local terms energy: -385.932994 where: bonds (distance) C4'-P energy: -73.344 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -60.131 tors. eta vs tors. theta energy: -109.807 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1354.858885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.858885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.458885 (E_RNA) where: Base-Base interactions energy: -829.995 where: short stacking energy: -352.654 Base-Backbone interact. energy: -0.781 local terms energy: -374.682790 where: bonds (distance) C4'-P energy: -65.765 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -76.842 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -112.109 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: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1252.922987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.922987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.322987 (E_RNA) where: Base-Base interactions energy: -748.471 where: short stacking energy: -319.229 Base-Backbone interact. energy: 0.611 local terms energy: -357.462981 where: bonds (distance) C4'-P energy: -76.097 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -57.528 tors. eta vs tors. theta energy: -92.927 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: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1180.897270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.897270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.697270 (E_RNA) where: Base-Base interactions energy: -700.927 where: short stacking energy: -287.501 Base-Backbone interact. energy: 0.617 local terms energy: -329.387299 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -77.475 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1151.875941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.875941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.475941 (E_RNA) where: Base-Base interactions energy: -694.127 where: short stacking energy: -299.404 Base-Backbone interact. energy: -1.277 local terms energy: -307.072614 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -70.382 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -79.332 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1063.493772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.493772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.293772 (E_RNA) where: Base-Base interactions energy: -627.559 where: short stacking energy: -264.711 Base-Backbone interact. energy: 0.817 local terms energy: -285.551117 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -63.530 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -64.755 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1013.393238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.393238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.993238 (E_RNA) where: Base-Base interactions energy: -579.914 where: short stacking energy: -263.176 Base-Backbone interact. energy: -0.242 local terms energy: -283.837169 where: bonds (distance) C4'-P energy: -70.338 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -63.046 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -959.778472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.778472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.378472 (E_RNA) where: Base-Base interactions energy: -556.832 where: short stacking energy: -239.283 Base-Backbone interact. energy: -1.636 local terms energy: -251.909679 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -49.586 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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -892.679861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.679861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.879861 (E_RNA) where: Base-Base interactions energy: -485.968 where: short stacking energy: -207.797 Base-Backbone interact. energy: -2.364 local terms energy: -258.547294 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -43.926 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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -866.684248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.684248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.284248 (E_RNA) where: Base-Base interactions energy: -479.390 where: short stacking energy: -202.641 Base-Backbone interact. energy: -1.238 local terms energy: -236.656029 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -44.473 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: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1402.219575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.219575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.419575 (E_RNA) where: Base-Base interactions energy: -901.896 where: short stacking energy: -369.367 Base-Backbone interact. energy: -0.023 local terms energy: -354.501124 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -71.024 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -109.222 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1356.967533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.967533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.767533 (E_RNA) where: Base-Base interactions energy: -827.737 where: short stacking energy: -354.836 Base-Backbone interact. energy: 3.009 local terms energy: -381.039883 where: bonds (distance) C4'-P energy: -76.511 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -107.368 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1235.330070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.330070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.730070 (E_RNA) where: Base-Base interactions energy: -725.082 where: short stacking energy: -329.010 Base-Backbone interact. energy: -0.530 local terms energy: -362.117707 where: bonds (distance) C4'-P energy: -70.193 bonds (distance) P-C4' energy: -67.574 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -92.821 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1196.021353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.021353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.621353 (E_RNA) where: Base-Base interactions energy: -717.137 where: short stacking energy: -311.717 Base-Backbone interact. energy: -1.207 local terms energy: -328.277169 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -89.668 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1156.538658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.538658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.138658 (E_RNA) where: Base-Base interactions energy: -685.761 where: short stacking energy: -283.536 Base-Backbone interact. energy: -0.532 local terms energy: -320.846226 where: bonds (distance) C4'-P energy: -70.777 bonds (distance) P-C4' energy: -62.067 flat angles C4'-P-C4' energy: -62.099 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -79.726 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1070.521979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.521979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.121979 (E_RNA) where: Base-Base interactions energy: -603.471 where: short stacking energy: -243.832 Base-Backbone interact. energy: -0.134 local terms energy: -317.517409 where: bonds (distance) C4'-P energy: -64.661 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -68.501 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1007.789142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.789142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.589142 (E_RNA) where: Base-Base interactions energy: -592.172 where: short stacking energy: -253.811 Base-Backbone interact. energy: -1.978 local terms energy: -262.439096 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -55.305 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -931.026884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.026884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.426884 (E_RNA) where: Base-Base interactions energy: -512.678 where: short stacking energy: -229.182 Base-Backbone interact. energy: 2.890 local terms energy: -273.638719 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -48.775 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: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -891.969174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.969174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.369174 (E_RNA) where: Base-Base interactions energy: -497.519 where: short stacking energy: -206.515 Base-Backbone interact. energy: -2.114 local terms energy: -244.735715 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -43.451 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -881.936722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.936722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.936722 (E_RNA) where: Base-Base interactions energy: -482.992 where: short stacking energy: -206.808 Base-Backbone interact. energy: -2.051 local terms energy: -252.894104 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -50.288 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: 405 Temperature: 0.900000 Total energy: -1379.109660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.109660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.509660 (E_RNA) where: Base-Base interactions energy: -865.938 where: short stacking energy: -340.821 Base-Backbone interact. energy: -0.913 local terms energy: -364.658484 where: bonds (distance) C4'-P energy: -70.224 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -53.293 tors. eta vs tors. theta energy: -95.810 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1350.263027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.263027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.063027 (E_RNA) where: Base-Base interactions energy: -808.841 where: short stacking energy: -364.418 Base-Backbone interact. energy: -0.376 local terms energy: -389.845833 where: bonds (distance) C4'-P energy: -66.686 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -56.630 tors. eta vs tors. theta energy: -118.157 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: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1262.210268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.210268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.610268 (E_RNA) where: Base-Base interactions energy: -768.788 where: short stacking energy: -343.022 Base-Backbone interact. energy: -0.776 local terms energy: -345.046190 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -94.857 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1172.905587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.905587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.905587 (E_RNA) where: Base-Base interactions energy: -681.044 where: short stacking energy: -307.637 Base-Backbone interact. energy: -0.783 local terms energy: -347.078626 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -64.087 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -90.419 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1173.385074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.385074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.785074 (E_RNA) where: Base-Base interactions energy: -694.200 where: short stacking energy: -292.889 Base-Backbone interact. energy: 0.464 local terms energy: -332.048280 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -72.395 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -85.730 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1067.087120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.087120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.687120 (E_RNA) where: Base-Base interactions energy: -610.778 where: short stacking energy: -271.104 Base-Backbone interact. energy: -0.250 local terms energy: -306.659125 where: bonds (distance) C4'-P energy: -61.317 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -67.936 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -987.698941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.698941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.898941 (E_RNA) where: Base-Base interactions energy: -553.214 where: short stacking energy: -249.768 Base-Backbone interact. energy: -0.957 local terms energy: -287.727692 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -65.863 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -900.926455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.926455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.326455 (E_RNA) where: Base-Base interactions energy: -498.260 where: short stacking energy: -211.200 Base-Backbone interact. energy: -0.716 local terms energy: -254.350174 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -47.199 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: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -882.620230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.620230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.620230 (E_RNA) where: Base-Base interactions energy: -477.805 where: short stacking energy: -193.981 Base-Backbone interact. energy: -1.555 local terms energy: -259.259520 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -37.539 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -860.758301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.758301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.158301 (E_RNA) where: Base-Base interactions energy: -475.054 where: short stacking energy: -218.877 Base-Backbone interact. energy: -1.168 local terms energy: -236.936484 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -46.647 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: 406 Temperature: 0.900000 Total energy: -1384.890074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.890074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.690074 (E_RNA) where: Base-Base interactions energy: -854.340 where: short stacking energy: -346.147 Base-Backbone interact. energy: -1.721 local terms energy: -377.629005 where: bonds (distance) C4'-P energy: -76.624 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -80.288 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -101.067 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1369.630851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.630851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.230851 (E_RNA) where: Base-Base interactions energy: -825.500 where: short stacking energy: -356.618 Base-Backbone interact. energy: -1.955 local terms energy: -392.775408 where: bonds (distance) C4'-P energy: -78.855 bonds (distance) P-C4' energy: -77.764 flat angles C4'-P-C4' energy: -83.061 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -110.173 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1241.027131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.027131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.827131 (E_RNA) where: Base-Base interactions energy: -734.469 where: short stacking energy: -332.813 Base-Backbone interact. energy: -0.631 local terms energy: -354.726803 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -76.103 flat angles C4'-P-C4' energy: -69.905 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -96.262 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1191.435399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.435399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.235399 (E_RNA) where: Base-Base interactions energy: -720.780 where: short stacking energy: -301.397 Base-Backbone interact. energy: 2.209 local terms energy: -321.664943 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -77.562 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -90.659 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1133.850084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.850084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.050084 (E_RNA) where: Base-Base interactions energy: -682.038 where: short stacking energy: -286.487 Base-Backbone interact. energy: 0.003 local terms energy: -306.015569 where: bonds (distance) C4'-P energy: -60.714 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -70.881 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -75.697 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1045.442607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.442607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.042607 (E_RNA) where: Base-Base interactions energy: -601.713 where: short stacking energy: -256.909 Base-Backbone interact. energy: -1.653 local terms energy: -292.676121 where: bonds (distance) C4'-P energy: -67.632 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -67.484 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -61.917 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1005.665207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.665207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.265207 (E_RNA) where: Base-Base interactions energy: -583.690 where: short stacking energy: -261.555 Base-Backbone interact. energy: 0.094 local terms energy: -272.670019 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -62.086 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: 406 Temperature: 1.250000 Total energy: -894.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.080645 (E_RNA) where: Base-Base interactions energy: -488.553 where: short stacking energy: -208.646 Base-Backbone interact. energy: 1.690 local terms energy: -265.218403 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -47.209 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -907.116734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.116734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.316734 (E_RNA) where: Base-Base interactions energy: -494.265 where: short stacking energy: -204.087 Base-Backbone interact. energy: -1.227 local terms energy: -265.824749 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -48.862 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -876.206796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.206796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.606796 (E_RNA) where: Base-Base interactions energy: -494.446 where: short stacking energy: -203.506 Base-Backbone interact. energy: 1.243 local terms energy: -235.404406 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -48.062 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: 407 Temperature: 0.900000 Total energy: -1372.840170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.840170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.640170 (E_RNA) where: Base-Base interactions energy: -847.515 where: short stacking energy: -353.904 Base-Backbone interact. energy: -0.219 local terms energy: -373.906435 where: bonds (distance) C4'-P energy: -67.974 bonds (distance) P-C4' energy: -67.257 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -56.643 tors. eta vs tors. theta energy: -104.800 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1353.566415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.566415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.166415 (E_RNA) where: Base-Base interactions energy: -820.095 where: short stacking energy: -362.639 Base-Backbone interact. energy: -1.404 local terms energy: -382.667642 where: bonds (distance) C4'-P energy: -63.966 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -82.257 flat angles P-C4'-P energy: -49.866 tors. eta vs tors. theta energy: -112.684 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1228.247982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.247982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.647982 (E_RNA) where: Base-Base interactions energy: -729.580 where: short stacking energy: -327.989 Base-Backbone interact. energy: -0.627 local terms energy: -350.441229 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -63.008 flat angles C4'-P-C4' energy: -76.346 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -91.728 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: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1206.269977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.269977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.069977 (E_RNA) where: Base-Base interactions energy: -727.679 where: short stacking energy: -297.830 Base-Backbone interact. energy: 0.847 local terms energy: -328.237855 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -69.305 flat angles P-C4'-P energy: -55.545 tors. eta vs tors. theta energy: -76.875 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: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1127.923059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.923059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.523059 (E_RNA) where: Base-Base interactions energy: -673.187 where: short stacking energy: -298.595 Base-Backbone interact. energy: 1.958 local terms energy: -307.294469 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -80.248 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1041.716313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.716313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.316313 (E_RNA) where: Base-Base interactions energy: -604.471 where: short stacking energy: -275.199 Base-Backbone interact. energy: -1.638 local terms energy: -286.206983 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -72.993 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1020.500974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.500974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.700974 (E_RNA) where: Base-Base interactions energy: -589.190 where: short stacking energy: -238.303 Base-Backbone interact. energy: 0.662 local terms energy: -286.173076 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -51.097 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -906.906558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.906558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.906558 (E_RNA) where: Base-Base interactions energy: -508.749 where: short stacking energy: -220.715 Base-Backbone interact. energy: -0.180 local terms energy: -253.977537 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -39.579 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: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -873.725921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.725921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.925921 (E_RNA) where: Base-Base interactions energy: -474.067 where: short stacking energy: -201.016 Base-Backbone interact. energy: -0.835 local terms energy: -253.024661 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -36.676 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -879.368842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.368842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.968842 (E_RNA) where: Base-Base interactions energy: -473.933 where: short stacking energy: -204.020 Base-Backbone interact. energy: -0.970 local terms energy: -255.066454 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -43.905 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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1393.151224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.151224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.951224 (E_RNA) where: Base-Base interactions energy: -850.357 where: short stacking energy: -367.633 Base-Backbone interact. energy: -1.733 local terms energy: -389.861525 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -78.502 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -116.936 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1341.418769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.418769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.218769 (E_RNA) where: Base-Base interactions energy: -829.524 where: short stacking energy: -334.052 Base-Backbone interact. energy: -1.689 local terms energy: -359.005786 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -75.316 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -97.280 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1228.753493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.753493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.353493 (E_RNA) where: Base-Base interactions energy: -731.024 where: short stacking energy: -296.695 Base-Backbone interact. energy: -0.380 local terms energy: -347.949356 where: bonds (distance) C4'-P energy: -71.370 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -88.012 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1214.858749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.858749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.658749 (E_RNA) where: Base-Base interactions energy: -720.847 where: short stacking energy: -288.187 Base-Backbone interact. energy: -1.397 local terms energy: -341.414711 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -78.114 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -87.855 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1093.738188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.738188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.338188 (E_RNA) where: Base-Base interactions energy: -610.155 where: short stacking energy: -269.883 Base-Backbone interact. energy: -0.790 local terms energy: -333.393131 where: bonds (distance) C4'-P energy: -71.323 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -77.311 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1094.466334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.466334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.666334 (E_RNA) where: Base-Base interactions energy: -653.780 where: short stacking energy: -279.674 Base-Backbone interact. energy: -0.990 local terms energy: -293.896619 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -66.696 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -75.310 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1003.224325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.224325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.824325 (E_RNA) where: Base-Base interactions energy: -547.645 where: short stacking energy: -247.677 Base-Backbone interact. energy: -2.095 local terms energy: -304.084204 where: bonds (distance) C4'-P energy: -61.796 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -70.062 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -65.715 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: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -879.443778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.443778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.843778 (E_RNA) where: Base-Base interactions energy: -477.665 where: short stacking energy: -206.409 Base-Backbone interact. energy: -0.426 local terms energy: -253.752885 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -62.944 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -47.071 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -927.302625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.302625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.902625 (E_RNA) where: Base-Base interactions energy: -501.915 where: short stacking energy: -229.418 Base-Backbone interact. energy: -0.947 local terms energy: -275.040731 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -62.194 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -874.452242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.452242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.052242 (E_RNA) where: Base-Base interactions energy: -487.100 where: short stacking energy: -200.338 Base-Backbone interact. energy: -1.893 local terms energy: -236.058829 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -39.645 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1383.068650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.068650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.868650 (E_RNA) where: Base-Base interactions energy: -840.596 where: short stacking energy: -343.947 Base-Backbone interact. energy: -1.898 local terms energy: -389.374813 where: bonds (distance) C4'-P energy: -75.095 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -77.214 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -114.599 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1330.170908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.170908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.570908 (E_RNA) where: Base-Base interactions energy: -836.050 where: short stacking energy: -335.574 Base-Backbone interact. energy: -0.960 local terms energy: -345.561359 where: bonds (distance) C4'-P energy: -73.198 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -72.359 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -98.037 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: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1223.298143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.298143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.898143 (E_RNA) where: Base-Base interactions energy: -744.344 where: short stacking energy: -320.732 Base-Backbone interact. energy: 0.038 local terms energy: -329.591559 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -73.234 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -91.073 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1224.418315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.418315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.218315 (E_RNA) where: Base-Base interactions energy: -751.149 where: short stacking energy: -298.227 Base-Backbone interact. energy: -1.349 local terms energy: -320.719788 where: bonds (distance) C4'-P energy: -68.551 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -86.714 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: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1118.148163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.148163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.548163 (E_RNA) where: Base-Base interactions energy: -625.861 where: short stacking energy: -266.363 Base-Backbone interact. energy: 0.997 local terms energy: -345.684183 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -77.406 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -83.238 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1080.865577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.865577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.265577 (E_RNA) where: Base-Base interactions energy: -620.507 where: short stacking energy: -272.004 Base-Backbone interact. energy: -1.279 local terms energy: -311.479991 where: bonds (distance) C4'-P energy: -60.455 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -71.022 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1034.247294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.247294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.847294 (E_RNA) where: Base-Base interactions energy: -570.916 where: short stacking energy: -225.225 Base-Backbone interact. energy: -2.671 local terms energy: -311.261125 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -79.380 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -59.408 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -908.109994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.109994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.109994 (E_RNA) where: Base-Base interactions energy: -510.300 where: short stacking energy: -213.737 Base-Backbone interact. energy: -1.333 local terms energy: -252.477659 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -41.617 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: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -914.483928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.483928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.683928 (E_RNA) where: Base-Base interactions energy: -506.822 where: short stacking energy: -205.602 Base-Backbone interact. energy: -1.851 local terms energy: -260.010822 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -50.579 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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -863.562354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.562354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.362354 (E_RNA) where: Base-Base interactions energy: -470.214 where: short stacking energy: -196.847 Base-Backbone interact. energy: -1.091 local terms energy: -241.057714 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.636 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1381.546294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.546294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.146294 (E_RNA) where: Base-Base interactions energy: -858.539 where: short stacking energy: -376.253 Base-Backbone interact. energy: -0.878 local terms energy: -372.729593 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -69.070 flat angles C4'-P-C4' energy: -74.650 flat angles P-C4'-P energy: -52.800 tors. eta vs tors. theta energy: -112.881 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: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1317.217733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.217733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.017733 (E_RNA) where: Base-Base interactions energy: -804.710 where: short stacking energy: -329.656 Base-Backbone interact. energy: 1.115 local terms energy: -362.422983 where: bonds (distance) C4'-P energy: -63.752 bonds (distance) P-C4' energy: -79.667 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -92.658 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1203.181944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.781944 (E_RNA) where: Base-Base interactions energy: -722.812 where: short stacking energy: -314.310 Base-Backbone interact. energy: -0.072 local terms energy: -330.898168 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -49.180 tors. eta vs tors. theta energy: -88.973 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1194.674632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.674632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.074632 (E_RNA) where: Base-Base interactions energy: -719.784 where: short stacking energy: -298.841 Base-Backbone interact. energy: -1.263 local terms energy: -326.027870 where: bonds (distance) C4'-P energy: -70.220 bonds (distance) P-C4' energy: -72.723 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -85.149 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1142.273964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.273964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.873964 (E_RNA) where: Base-Base interactions energy: -688.664 where: short stacking energy: -296.301 Base-Backbone interact. energy: 1.278 local terms energy: -305.488104 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -82.916 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1074.788431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.788431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.388431 (E_RNA) where: Base-Base interactions energy: -642.132 where: short stacking energy: -261.806 Base-Backbone interact. energy: -0.184 local terms energy: -283.071960 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -67.713 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -67.127 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1051.093064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.093064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.693064 (E_RNA) where: Base-Base interactions energy: -603.692 where: short stacking energy: -269.758 Base-Backbone interact. energy: -1.890 local terms energy: -296.111790 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -66.951 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -61.434 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -901.233512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.233512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.633512 (E_RNA) where: Base-Base interactions energy: -498.642 where: short stacking energy: -216.398 Base-Backbone interact. energy: 1.821 local terms energy: -256.812603 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -46.712 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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -901.771872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.771872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.971872 (E_RNA) where: Base-Base interactions energy: -491.821 where: short stacking energy: -211.875 Base-Backbone interact. energy: 0.878 local terms energy: -265.029019 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -47.061 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: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -861.440488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.440488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.440488 (E_RNA) where: Base-Base interactions energy: -461.293 where: short stacking energy: -174.978 Base-Backbone interact. energy: 0.466 local terms energy: -256.614087 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -68.798 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -37.911 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1381.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.300429 (E_RNA) where: Base-Base interactions energy: -832.256 where: short stacking energy: -360.340 Base-Backbone interact. energy: -1.671 local terms energy: -398.373170 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -75.827 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -115.073 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1341.249354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.249354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.849354 (E_RNA) where: Base-Base interactions energy: -804.940 where: short stacking energy: -346.248 Base-Backbone interact. energy: -1.902 local terms energy: -385.007401 where: bonds (distance) C4'-P energy: -71.031 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -86.915 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -102.681 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1240.825360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.825360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.825360 (E_RNA) where: Base-Base interactions energy: -762.961 where: short stacking energy: -332.717 Base-Backbone interact. energy: 1.048 local terms energy: -334.912100 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -90.804 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: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1226.482186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.482186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.482186 (E_RNA) where: Base-Base interactions energy: -751.689 where: short stacking energy: -312.838 Base-Backbone interact. energy: -0.651 local terms energy: -330.142687 where: bonds (distance) C4'-P energy: -61.213 bonds (distance) P-C4' energy: -70.497 flat angles C4'-P-C4' energy: -69.494 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -95.144 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1107.286714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.286714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.686714 (E_RNA) where: Base-Base interactions energy: -652.962 where: short stacking energy: -263.993 Base-Backbone interact. energy: -0.555 local terms energy: -306.170233 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -71.042 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1074.653098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.653098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.053098 (E_RNA) where: Base-Base interactions energy: -608.281 where: short stacking energy: -285.499 Base-Backbone interact. energy: -1.476 local terms energy: -317.295679 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -69.691 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -75.234 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1059.001695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.001695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.801695 (E_RNA) where: Base-Base interactions energy: -622.293 where: short stacking energy: -255.879 Base-Backbone interact. energy: -0.353 local terms energy: -285.155619 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -65.074 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -933.763585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.763585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.563585 (E_RNA) where: Base-Base interactions energy: -525.301 where: short stacking energy: -225.303 Base-Backbone interact. energy: -0.697 local terms energy: -256.564820 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -50.521 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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -860.219879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.219879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.219879 (E_RNA) where: Base-Base interactions energy: -460.949 where: short stacking energy: -186.518 Base-Backbone interact. energy: 1.256 local terms energy: -256.527151 where: bonds (distance) C4'-P energy: -57.583 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -37.066 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: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -863.336309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.336309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.936309 (E_RNA) where: Base-Base interactions energy: -466.216 where: short stacking energy: -198.819 Base-Backbone interact. energy: 0.116 local terms energy: -247.836385 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -67.496 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -46.980 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: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1382.750345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.750345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.350345 (E_RNA) where: Base-Base interactions energy: -832.730 where: short stacking energy: -364.975 Base-Backbone interact. energy: -1.955 local terms energy: -398.664894 where: bonds (distance) C4'-P energy: -76.340 bonds (distance) P-C4' energy: -65.156 flat angles C4'-P-C4' energy: -86.881 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -115.475 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: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1338.036908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.036908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.636908 (E_RNA) where: Base-Base interactions energy: -816.328 where: short stacking energy: -344.817 Base-Backbone interact. energy: -1.101 local terms energy: -371.208337 where: bonds (distance) C4'-P energy: -71.454 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -76.272 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -98.236 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: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1219.629005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.629005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.029005 (E_RNA) where: Base-Base interactions energy: -721.207 where: short stacking energy: -313.909 Base-Backbone interact. energy: 1.168 local terms energy: -351.990260 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -72.809 flat angles C4'-P-C4' energy: -76.941 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -90.935 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: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1165.454852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.454852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.854852 (E_RNA) where: Base-Base interactions energy: -688.016 where: short stacking energy: -305.964 Base-Backbone interact. energy: -3.419 local terms energy: -326.419495 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -82.663 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1140.600366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.600366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.000366 (E_RNA) where: Base-Base interactions energy: -668.188 where: short stacking energy: -268.891 Base-Backbone interact. energy: -2.440 local terms energy: -322.371903 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -76.898 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1058.245725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.245725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.645725 (E_RNA) where: Base-Base interactions energy: -606.857 where: short stacking energy: -267.331 Base-Backbone interact. energy: 1.120 local terms energy: -304.908143 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -73.907 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -62.561 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -983.403306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.403306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.003306 (E_RNA) where: Base-Base interactions energy: -542.602 where: short stacking energy: -233.409 Base-Backbone interact. energy: -1.560 local terms energy: -289.841354 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -56.482 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1001.809777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.809777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.609777 (E_RNA) where: Base-Base interactions energy: -580.661 where: short stacking energy: -250.890 Base-Backbone interact. energy: -1.503 local terms energy: -277.445883 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -62.420 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: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -900.758085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.758085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.758085 (E_RNA) where: Base-Base interactions energy: -496.510 where: short stacking energy: -209.894 Base-Backbone interact. energy: 0.024 local terms energy: -260.271507 where: bonds (distance) C4'-P energy: -59.784 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -46.739 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -866.169751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.169751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.969751 (E_RNA) where: Base-Base interactions energy: -475.453 where: short stacking energy: -200.236 Base-Backbone interact. energy: -0.864 local terms energy: -238.652602 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -34.126 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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1388.807098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.807098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.607098 (E_RNA) where: Base-Base interactions energy: -854.002 where: short stacking energy: -388.674 Base-Backbone interact. energy: -2.177 local terms energy: -381.427860 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -64.697 flat angles C4'-P-C4' energy: -76.620 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -117.285 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: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1333.190259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.190259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.790259 (E_RNA) where: Base-Base interactions energy: -827.769 where: short stacking energy: -334.534 Base-Backbone interact. energy: -0.820 local terms energy: -355.201262 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -71.640 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -48.892 tors. eta vs tors. theta energy: -98.519 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1218.348225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.348225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.548225 (E_RNA) where: Base-Base interactions energy: -720.436 where: short stacking energy: -310.016 Base-Backbone interact. energy: -0.320 local terms energy: -351.792616 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -79.052 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -92.199 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: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1197.326849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.326849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.126849 (E_RNA) where: Base-Base interactions energy: -698.608 where: short stacking energy: -294.922 Base-Backbone interact. energy: -0.104 local terms energy: -347.415534 where: bonds (distance) C4'-P energy: -68.679 bonds (distance) P-C4' energy: -74.028 flat angles C4'-P-C4' energy: -70.451 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -84.866 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1147.031939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.031939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.631939 (E_RNA) where: Base-Base interactions energy: -668.257 where: short stacking energy: -269.460 Base-Backbone interact. energy: 0.100 local terms energy: -329.475374 where: bonds (distance) C4'-P energy: -69.460 bonds (distance) P-C4' energy: -65.753 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -83.994 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1067.258583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.258583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.658583 (E_RNA) where: Base-Base interactions energy: -628.063 where: short stacking energy: -281.990 Base-Backbone interact. energy: 0.981 local terms energy: -292.576095 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -77.204 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1046.312149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.312149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.112149 (E_RNA) where: Base-Base interactions energy: -612.274 where: short stacking energy: -256.032 Base-Backbone interact. energy: -0.059 local terms energy: -282.778943 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -73.667 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -988.869052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.869052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.069052 (E_RNA) where: Base-Base interactions energy: -576.354 where: short stacking energy: -247.131 Base-Backbone interact. energy: -0.452 local terms energy: -266.263580 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -72.954 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -55.134 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: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -903.977326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.977326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.577326 (E_RNA) where: Base-Base interactions energy: -496.921 where: short stacking energy: -217.480 Base-Backbone interact. energy: -1.647 local terms energy: -256.009254 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -55.582 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -859.612825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.612825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.412825 (E_RNA) where: Base-Base interactions energy: -478.072 where: short stacking energy: -186.895 Base-Backbone interact. energy: 0.630 local terms energy: -230.971256 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -47.742 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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1343.087776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.087776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.687776 (E_RNA) where: Base-Base interactions energy: -811.690 where: short stacking energy: -354.761 Base-Backbone interact. energy: -0.637 local terms energy: -381.361253 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -69.635 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -109.630 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1324.964524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.964524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.764524 (E_RNA) where: Base-Base interactions energy: -812.683 where: short stacking energy: -329.885 Base-Backbone interact. energy: -0.270 local terms energy: -360.811765 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -70.652 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -97.733 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1242.594482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.594482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.394482 (E_RNA) where: Base-Base interactions energy: -732.356 where: short stacking energy: -316.928 Base-Backbone interact. energy: -1.088 local terms energy: -357.949692 where: bonds (distance) C4'-P energy: -68.125 bonds (distance) P-C4' energy: -67.192 flat angles C4'-P-C4' energy: -74.631 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -101.336 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: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1192.419778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.419778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.019778 (E_RNA) where: Base-Base interactions energy: -709.687 where: short stacking energy: -286.113 Base-Backbone interact. energy: -0.641 local terms energy: -332.691246 where: bonds (distance) C4'-P energy: -68.798 bonds (distance) P-C4' energy: -66.829 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -74.104 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1159.256505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.256505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.056505 (E_RNA) where: Base-Base interactions energy: -684.275 where: short stacking energy: -308.164 Base-Backbone interact. energy: -1.232 local terms energy: -322.549617 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -65.594 flat angles C4'-P-C4' energy: -64.834 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -92.496 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1046.646526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.646526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.446526 (E_RNA) where: Base-Base interactions energy: -583.456 where: short stacking energy: -259.739 Base-Backbone interact. energy: -1.106 local terms energy: -310.884490 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -74.009 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1069.939674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.939674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.539674 (E_RNA) where: Base-Base interactions energy: -610.347 where: short stacking energy: -269.036 Base-Backbone interact. energy: 3.481 local terms energy: -313.673804 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -83.580 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -976.205413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.205413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.605413 (E_RNA) where: Base-Base interactions energy: -551.289 where: short stacking energy: -224.923 Base-Backbone interact. energy: -1.612 local terms energy: -275.704560 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -51.836 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -884.787758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.787758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.987758 (E_RNA) where: Base-Base interactions energy: -491.448 where: short stacking energy: -212.103 Base-Backbone interact. energy: -0.567 local terms energy: -246.972512 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -36.367 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: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -896.874868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.874868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.674868 (E_RNA) where: Base-Base interactions energy: -507.019 where: short stacking energy: -224.569 Base-Backbone interact. energy: -1.236 local terms energy: -237.420561 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -56.699 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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1370.669716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.669716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.269716 (E_RNA) where: Base-Base interactions energy: -850.050 where: short stacking energy: -360.134 Base-Backbone interact. energy: -2.338 local terms energy: -368.881860 where: bonds (distance) C4'-P energy: -67.512 bonds (distance) P-C4' energy: -69.443 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -107.868 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1322.556243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.556243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.156243 (E_RNA) where: Base-Base interactions energy: -814.560 where: short stacking energy: -351.024 Base-Backbone interact. energy: -2.702 local terms energy: -355.893933 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -69.129 flat angles C4'-P-C4' energy: -70.564 flat angles P-C4'-P energy: -50.896 tors. eta vs tors. theta energy: -99.142 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1244.526982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.526982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.126982 (E_RNA) where: Base-Base interactions energy: -756.048 where: short stacking energy: -326.153 Base-Backbone interact. energy: -1.404 local terms energy: -337.674949 where: bonds (distance) C4'-P energy: -60.250 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -78.155 flat angles P-C4'-P energy: -51.240 tors. eta vs tors. theta energy: -90.894 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1190.274989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.274989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.474989 (E_RNA) where: Base-Base interactions energy: -699.193 where: short stacking energy: -300.136 Base-Backbone interact. energy: -0.211 local terms energy: -345.071555 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -63.576 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -93.353 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1128.384049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.384049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.984049 (E_RNA) where: Base-Base interactions energy: -654.988 where: short stacking energy: -284.980 Base-Backbone interact. energy: -0.443 local terms energy: -323.553128 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -80.169 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1090.053524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.053524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.253524 (E_RNA) where: Base-Base interactions energy: -626.991 where: short stacking energy: -268.802 Base-Backbone interact. energy: -0.655 local terms energy: -316.607632 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -67.722 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -80.754 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1019.600490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.600490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.400490 (E_RNA) where: Base-Base interactions energy: -580.534 where: short stacking energy: -265.941 Base-Backbone interact. energy: 0.673 local terms energy: -288.539675 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -70.838 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -63.891 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1000.575852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.575852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.775852 (E_RNA) where: Base-Base interactions energy: -566.885 where: short stacking energy: -250.894 Base-Backbone interact. energy: -0.493 local terms energy: -287.397201 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -66.533 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -880.866945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.866945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.266945 (E_RNA) where: Base-Base interactions energy: -486.281 where: short stacking energy: -213.834 Base-Backbone interact. energy: -1.406 local terms energy: -245.580140 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -50.122 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -903.271275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.271275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.271275 (E_RNA) where: Base-Base interactions energy: -512.077 where: short stacking energy: -221.115 Base-Backbone interact. energy: 0.468 local terms energy: -247.661868 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -55.750 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1365.960079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.960079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.560079 (E_RNA) where: Base-Base interactions energy: -823.267 where: short stacking energy: -372.017 Base-Backbone interact. energy: -1.845 local terms energy: -391.448506 where: bonds (distance) C4'-P energy: -70.669 bonds (distance) P-C4' energy: -73.828 flat angles C4'-P-C4' energy: -81.941 flat angles P-C4'-P energy: -55.160 tors. eta vs tors. theta energy: -109.850 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: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1312.660878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.660878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.460878 (E_RNA) where: Base-Base interactions energy: -789.522 where: short stacking energy: -335.188 Base-Backbone interact. energy: -0.715 local terms energy: -371.223795 where: bonds (distance) C4'-P energy: -72.981 bonds (distance) P-C4' energy: -69.420 flat angles C4'-P-C4' energy: -77.704 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -100.737 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1228.885950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.885950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.685949 (E_RNA) where: Base-Base interactions energy: -719.540 where: short stacking energy: -313.868 Base-Backbone interact. energy: 0.188 local terms energy: -358.334568 where: bonds (distance) C4'-P energy: -68.584 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -99.128 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: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1167.351804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.351804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.151804 (E_RNA) where: Base-Base interactions energy: -696.632 where: short stacking energy: -270.487 Base-Backbone interact. energy: 0.245 local terms energy: -319.763917 where: bonds (distance) C4'-P energy: -66.286 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -74.817 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1116.835309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.835309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.635309 (E_RNA) where: Base-Base interactions energy: -646.314 where: short stacking energy: -281.952 Base-Backbone interact. energy: -2.541 local terms energy: -316.780352 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -61.381 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -81.241 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1131.264540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.264540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.064540 (E_RNA) where: Base-Base interactions energy: -652.232 where: short stacking energy: -298.955 Base-Backbone interact. energy: -0.310 local terms energy: -327.522619 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -61.346 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -81.883 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1043.419651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.419651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.019651 (E_RNA) where: Base-Base interactions energy: -612.451 where: short stacking energy: -233.271 Base-Backbone interact. energy: -1.806 local terms energy: -279.762788 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -76.007 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -66.062 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -983.395954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.395954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.995954 (E_RNA) where: Base-Base interactions energy: -536.630 where: short stacking energy: -228.398 Base-Backbone interact. energy: -1.192 local terms energy: -296.174011 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -64.250 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -891.702042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.702042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.302042 (E_RNA) where: Base-Base interactions energy: -497.166 where: short stacking energy: -205.065 Base-Backbone interact. energy: -0.518 local terms energy: -244.618557 where: bonds (distance) C4'-P energy: -57.862 bonds (distance) P-C4' energy: -59.931 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -38.759 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -853.638152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.638152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.838152 (E_RNA) where: Base-Base interactions energy: -456.949 where: short stacking energy: -192.935 Base-Backbone interact. energy: -1.640 local terms energy: -249.249092 where: bonds (distance) C4'-P energy: -67.514 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -41.942 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1366.985242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.985242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.385242 (E_RNA) where: Base-Base interactions energy: -837.180 where: short stacking energy: -369.272 Base-Backbone interact. energy: -1.224 local terms energy: -380.981128 where: bonds (distance) C4'-P energy: -69.996 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -51.429 tors. eta vs tors. theta energy: -111.884 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1306.827675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.827675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.227675 (E_RNA) where: Base-Base interactions energy: -802.237 where: short stacking energy: -342.981 Base-Backbone interact. energy: -2.529 local terms energy: -354.461068 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -80.321 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -102.316 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: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1239.550356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.550356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.150356 (E_RNA) where: Base-Base interactions energy: -738.774 where: short stacking energy: -332.855 Base-Backbone interact. energy: 1.793 local terms energy: -353.169421 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -76.641 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -94.075 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1171.587801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.587801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.987801 (E_RNA) where: Base-Base interactions energy: -694.693 where: short stacking energy: -304.551 Base-Backbone interact. energy: -1.609 local terms energy: -327.685628 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -62.077 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -89.723 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: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1164.143971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.143971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.943971 (E_RNA) where: Base-Base interactions energy: -688.569 where: short stacking energy: -302.676 Base-Backbone interact. energy: -0.369 local terms energy: -324.006012 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -74.311 flat angles C4'-P-C4' energy: -74.600 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -85.994 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1091.489452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.489452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.689452 (E_RNA) where: Base-Base interactions energy: -625.494 where: short stacking energy: -287.737 Base-Backbone interact. energy: -0.977 local terms energy: -319.218064 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -68.083 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -85.871 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1044.618175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.618175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.418175 (E_RNA) where: Base-Base interactions energy: -611.217 where: short stacking energy: -254.717 Base-Backbone interact. energy: 0.541 local terms energy: -282.741493 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -68.036 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -964.263717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.263717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.663717 (E_RNA) where: Base-Base interactions energy: -551.799 where: short stacking energy: -271.362 Base-Backbone interact. energy: 1.895 local terms energy: -266.759739 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -72.581 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -905.935317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.935317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.535317 (E_RNA) where: Base-Base interactions energy: -503.567 where: short stacking energy: -222.766 Base-Backbone interact. energy: 0.020 local terms energy: -252.987983 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -42.181 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -878.585523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.585523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.985523 (E_RNA) where: Base-Base interactions energy: -469.513 where: short stacking energy: -202.153 Base-Backbone interact. energy: 2.299 local terms energy: -263.771737 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -42.512 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1368.160413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.160413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.560413 (E_RNA) where: Base-Base interactions energy: -836.189 where: short stacking energy: -366.989 Base-Backbone interact. energy: -1.938 local terms energy: -382.433384 where: bonds (distance) C4'-P energy: -65.661 bonds (distance) P-C4' energy: -78.115 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -61.058 tors. eta vs tors. theta energy: -107.335 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1336.451652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.451652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.251652 (E_RNA) where: Base-Base interactions energy: -833.480 where: short stacking energy: -361.889 Base-Backbone interact. energy: -2.344 local terms energy: -349.427514 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -109.100 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1247.885574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.885574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.685574 (E_RNA) where: Base-Base interactions energy: -744.398 where: short stacking energy: -333.219 Base-Backbone interact. energy: -1.926 local terms energy: -350.361452 where: bonds (distance) C4'-P energy: -66.811 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -96.609 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1189.623629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.623629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.223629 (E_RNA) where: Base-Base interactions energy: -707.379 where: short stacking energy: -321.383 Base-Backbone interact. energy: -1.354 local terms energy: -331.490620 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -66.927 flat angles C4'-P-C4' energy: -72.192 flat angles P-C4'-P energy: -46.615 tors. eta vs tors. theta energy: -95.344 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1077.672926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.672926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.272926 (E_RNA) where: Base-Base interactions energy: -629.081 where: short stacking energy: -273.510 Base-Backbone interact. energy: -1.636 local terms energy: -297.556199 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -70.971 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -65.122 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: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1132.764289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.764289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.364289 (E_RNA) where: Base-Base interactions energy: -678.406 where: short stacking energy: -282.950 Base-Backbone interact. energy: -1.503 local terms energy: -303.455726 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -78.884 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1040.803249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.803249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.603249 (E_RNA) where: Base-Base interactions energy: -597.296 where: short stacking energy: -259.357 Base-Backbone interact. energy: -1.273 local terms energy: -300.033415 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -72.559 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -69.025 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -963.528531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.528531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.928531 (E_RNA) where: Base-Base interactions energy: -524.845 where: short stacking energy: -240.875 Base-Backbone interact. energy: -0.455 local terms energy: -290.629187 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -65.818 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -916.221858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.221858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.421858 (E_RNA) where: Base-Base interactions energy: -495.260 where: short stacking energy: -217.249 Base-Backbone interact. energy: 0.593 local terms energy: -275.754622 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -67.067 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -851.397507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.397507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.597507 (E_RNA) where: Base-Base interactions energy: -483.654 where: short stacking energy: -188.867 Base-Backbone interact. energy: -1.709 local terms energy: -220.234734 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -29.499 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1401.972980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.972980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.572980 (E_RNA) where: Base-Base interactions energy: -878.519 where: short stacking energy: -371.019 Base-Backbone interact. energy: -0.711 local terms energy: -373.342897 where: bonds (distance) C4'-P energy: -64.443 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -87.019 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -107.154 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: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1321.082514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.082514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.682514 (E_RNA) where: Base-Base interactions energy: -822.348 where: short stacking energy: -342.213 Base-Backbone interact. energy: -0.877 local terms energy: -348.457107 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -98.055 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: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1243.145079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.145079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.745079 (E_RNA) where: Base-Base interactions energy: -727.282 where: short stacking energy: -316.013 Base-Backbone interact. energy: -0.526 local terms energy: -365.937356 where: bonds (distance) C4'-P energy: -70.546 bonds (distance) P-C4' energy: -71.895 flat angles C4'-P-C4' energy: -79.821 flat angles P-C4'-P energy: -47.506 tors. eta vs tors. theta energy: -96.168 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1237.196943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.196943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.596943 (E_RNA) where: Base-Base interactions energy: -740.797 where: short stacking energy: -306.974 Base-Backbone interact. energy: -1.760 local terms energy: -347.039896 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -64.835 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -95.314 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: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1060.644545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.644545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.844545 (E_RNA) where: Base-Base interactions energy: -595.530 where: short stacking energy: -265.326 Base-Backbone interact. energy: -0.087 local terms energy: -319.228198 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -79.632 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -74.490 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1118.806748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.806748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.606748 (E_RNA) where: Base-Base interactions energy: -660.049 where: short stacking energy: -294.283 Base-Backbone interact. energy: -0.884 local terms energy: -306.673772 where: bonds (distance) C4'-P energy: -62.524 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -80.198 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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1045.214558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.214558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.014558 (E_RNA) where: Base-Base interactions energy: -601.297 where: short stacking energy: -270.664 Base-Backbone interact. energy: 1.272 local terms energy: -293.989336 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -75.000 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -944.575097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.575097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.775097 (E_RNA) where: Base-Base interactions energy: -520.248 where: short stacking energy: -239.113 Base-Backbone interact. energy: 3.679 local terms energy: -282.206105 where: bonds (distance) C4'-P energy: -64.458 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -47.282 tors. eta vs tors. theta energy: -54.030 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -899.901413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.901413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.101413 (E_RNA) where: Base-Base interactions energy: -491.089 where: short stacking energy: -213.759 Base-Backbone interact. energy: -0.496 local terms energy: -262.516400 where: bonds (distance) C4'-P energy: -60.510 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -49.275 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: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -881.803908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.803908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.003908 (E_RNA) where: Base-Base interactions energy: -491.502 where: short stacking energy: -206.972 Base-Backbone interact. energy: -2.194 local terms energy: -251.307208 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -48.289 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1375.816883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.816883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.616883 (E_RNA) where: Base-Base interactions energy: -851.101 where: short stacking energy: -367.152 Base-Backbone interact. energy: 1.030 local terms energy: -374.545610 where: bonds (distance) C4'-P energy: -73.152 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -77.181 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -108.165 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1332.630978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.630978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.430978 (E_RNA) where: Base-Base interactions energy: -825.250 where: short stacking energy: -355.646 Base-Backbone interact. energy: 0.069 local terms energy: -356.250324 where: bonds (distance) C4'-P energy: -71.644 bonds (distance) P-C4' energy: -64.518 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -99.635 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: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1240.089240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.089240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.889240 (E_RNA) where: Base-Base interactions energy: -742.163 where: short stacking energy: -347.733 Base-Backbone interact. energy: -0.361 local terms energy: -346.364816 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -74.485 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -97.829 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1227.345252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.345252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.145252 (E_RNA) where: Base-Base interactions energy: -739.848 where: short stacking energy: -299.082 Base-Backbone interact. energy: -1.178 local terms energy: -335.118703 where: bonds (distance) C4'-P energy: -61.004 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -74.538 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -90.348 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: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1120.588577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.588577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.788577 (E_RNA) where: Base-Base interactions energy: -662.347 where: short stacking energy: -279.925 Base-Backbone interact. energy: -0.387 local terms energy: -312.054490 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -76.148 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: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1057.469165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.469165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.269165 (E_RNA) where: Base-Base interactions energy: -606.936 where: short stacking energy: -256.505 Base-Backbone interact. energy: -0.771 local terms energy: -298.562248 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -72.719 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1046.698628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.698628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.898628 (E_RNA) where: Base-Base interactions energy: -609.098 where: short stacking energy: -263.988 Base-Backbone interact. energy: 0.405 local terms energy: -292.205338 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -66.912 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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -913.015493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.015493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.615493 (E_RNA) where: Base-Base interactions energy: -494.801 where: short stacking energy: -198.642 Base-Backbone interact. energy: 0.050 local terms energy: -268.863878 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -48.768 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -881.397288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.397288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.997288 (E_RNA) where: Base-Base interactions energy: -471.483 where: short stacking energy: -194.151 Base-Backbone interact. energy: -1.046 local terms energy: -259.469112 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -61.926 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -33.332 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -890.696864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.696864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.096864 (E_RNA) where: Base-Base interactions energy: -487.362 where: short stacking energy: -209.245 Base-Backbone interact. energy: 0.308 local terms energy: -256.042094 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -47.052 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1364.363567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.363567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.963567 (E_RNA) where: Base-Base interactions energy: -837.559 where: short stacking energy: -358.463 Base-Backbone interact. energy: -1.119 local terms energy: -376.285232 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -63.801 flat angles C4'-P-C4' energy: -81.019 flat angles P-C4'-P energy: -61.477 tors. eta vs tors. theta energy: -106.659 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: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1330.008647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.008647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.608647 (E_RNA) where: Base-Base interactions energy: -832.519 where: short stacking energy: -350.258 Base-Backbone interact. energy: -0.864 local terms energy: -347.225931 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -75.193 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -96.453 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1252.500373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.500373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.900373 (E_RNA) where: Base-Base interactions energy: -749.226 where: short stacking energy: -336.996 Base-Backbone interact. energy: -2.010 local terms energy: -353.664126 where: bonds (distance) C4'-P energy: -67.556 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -78.543 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -96.210 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1242.312929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.312929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.712929 (E_RNA) where: Base-Base interactions energy: -755.550 where: short stacking energy: -323.994 Base-Backbone interact. energy: -0.912 local terms energy: -338.250758 where: bonds (distance) C4'-P energy: -68.313 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -81.475 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -91.490 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1130.846950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.846950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.646950 (E_RNA) where: Base-Base interactions energy: -676.148 where: short stacking energy: -295.419 Base-Backbone interact. energy: -0.283 local terms energy: -303.216774 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -84.299 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1043.551196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.551196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.351196 (E_RNA) where: Base-Base interactions energy: -610.505 where: short stacking energy: -277.535 Base-Backbone interact. energy: 0.757 local terms energy: -282.603163 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -71.658 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: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1042.102905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.102905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.302905 (E_RNA) where: Base-Base interactions energy: -603.927 where: short stacking energy: -260.617 Base-Backbone interact. energy: 0.094 local terms energy: -292.469702 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -76.916 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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -911.999654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.999654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.799654 (E_RNA) where: Base-Base interactions energy: -508.273 where: short stacking energy: -206.136 Base-Backbone interact. energy: 7.093 local terms energy: -259.619672 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -55.287 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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -895.514864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.514864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.514864 (E_RNA) where: Base-Base interactions energy: -493.645 where: short stacking energy: -209.634 Base-Backbone interact. energy: -1.653 local terms energy: -256.216724 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -47.683 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -867.755533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.755533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.355533 (E_RNA) where: Base-Base interactions energy: -481.860 where: short stacking energy: -208.120 Base-Backbone interact. energy: -1.106 local terms energy: -235.389513 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -60.880 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -38.809 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: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1347.890246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.890246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.690246 (E_RNA) where: Base-Base interactions energy: -828.140 where: short stacking energy: -345.542 Base-Backbone interact. energy: -1.109 local terms energy: -367.441732 where: bonds (distance) C4'-P energy: -63.222 bonds (distance) P-C4' energy: -69.163 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -51.892 tors. eta vs tors. theta energy: -107.877 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: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1317.330407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.330407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.930407 (E_RNA) where: Base-Base interactions energy: -811.828 where: short stacking energy: -323.601 Base-Backbone interact. energy: -1.609 local terms energy: -354.493552 where: bonds (distance) C4'-P energy: -73.260 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -69.867 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -99.468 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1290.787660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.787660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.387660 (E_RNA) where: Base-Base interactions energy: -792.150 where: short stacking energy: -319.878 Base-Backbone interact. energy: 0.309 local terms energy: -349.546068 where: bonds (distance) C4'-P energy: -65.784 bonds (distance) P-C4' energy: -70.119 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -53.913 tors. eta vs tors. theta energy: -86.507 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: 422 Temperature: 1.050000 Total energy: -1180.774752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.774752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.974752 (E_RNA) where: Base-Base interactions energy: -690.951 where: short stacking energy: -309.317 Base-Backbone interact. energy: -0.252 local terms energy: -343.772666 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -70.152 flat angles C4'-P-C4' energy: -79.088 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -87.413 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1135.641543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.641543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.441543 (E_RNA) where: Base-Base interactions energy: -659.178 where: short stacking energy: -281.931 Base-Backbone interact. energy: -0.231 local terms energy: -325.033081 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -87.307 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1061.450809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.450809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.850809 (E_RNA) where: Base-Base interactions energy: -596.929 where: short stacking energy: -258.918 Base-Backbone interact. energy: 0.731 local terms energy: -317.652965 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -73.158 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -77.288 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1028.361277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.361277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.961277 (E_RNA) where: Base-Base interactions energy: -585.566 where: short stacking energy: -248.816 Base-Backbone interact. energy: -0.678 local terms energy: -292.717234 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -67.865 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: 422 Temperature: 1.250000 Total energy: -911.149758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.149758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.549758 (E_RNA) where: Base-Base interactions energy: -504.972 where: short stacking energy: -225.867 Base-Backbone interact. energy: -0.286 local terms energy: -258.291669 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -53.065 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -924.231998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.231998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.831998 (E_RNA) where: Base-Base interactions energy: -529.257 where: short stacking energy: -216.623 Base-Backbone interact. energy: 0.169 local terms energy: -245.743487 where: bonds (distance) C4'-P energy: -57.693 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -49.875 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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -856.825544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.825544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.425544 (E_RNA) where: Base-Base interactions energy: -475.443 where: short stacking energy: -200.851 Base-Backbone interact. energy: -0.108 local terms energy: -231.874522 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -35.719 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: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1362.655024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.655024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.455024 (E_RNA) where: Base-Base interactions energy: -825.508 where: short stacking energy: -359.026 Base-Backbone interact. energy: -1.935 local terms energy: -384.011999 where: bonds (distance) C4'-P energy: -71.931 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -60.770 tors. eta vs tors. theta energy: -109.470 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: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1329.863959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.863959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.463959 (E_RNA) where: Base-Base interactions energy: -831.153 where: short stacking energy: -333.559 Base-Backbone interact. energy: -1.044 local terms energy: -348.266322 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -81.034 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -98.256 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1308.686426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.686426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.286426 (E_RNA) where: Base-Base interactions energy: -806.781 where: short stacking energy: -333.271 Base-Backbone interact. energy: -0.883 local terms energy: -351.622520 where: bonds (distance) C4'-P energy: -63.312 bonds (distance) P-C4' energy: -70.023 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -93.713 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: 423 Temperature: 1.050000 Total energy: -1224.914733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.914733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.714733 (E_RNA) where: Base-Base interactions energy: -735.601 where: short stacking energy: -325.517 Base-Backbone interact. energy: -0.232 local terms energy: -337.881768 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -90.968 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1128.388268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.388268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.188268 (E_RNA) where: Base-Base interactions energy: -656.848 where: short stacking energy: -277.276 Base-Backbone interact. energy: 4.404 local terms energy: -324.744078 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -79.972 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -74.704 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1041.453495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.453495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.653495 (E_RNA) where: Base-Base interactions energy: -597.342 where: short stacking energy: -277.146 Base-Backbone interact. energy: -0.740 local terms energy: -297.571247 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -72.145 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1015.374000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.374000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.974000 (E_RNA) where: Base-Base interactions energy: -577.017 where: short stacking energy: -253.076 Base-Backbone interact. energy: 0.711 local terms energy: -289.668818 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -66.681 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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -903.445631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.445631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.445631 (E_RNA) where: Base-Base interactions energy: -489.777 where: short stacking energy: -201.122 Base-Backbone interact. energy: 0.607 local terms energy: -270.276405 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -70.785 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -49.633 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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -894.192697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.192697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.792697 (E_RNA) where: Base-Base interactions energy: -483.444 where: short stacking energy: -222.722 Base-Backbone interact. energy: -1.296 local terms energy: -260.053184 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -58.564 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -851.141997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.141997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.341997 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -186.157 Base-Backbone interact. energy: -1.848 local terms energy: -255.534232 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -32.197 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1382.862918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.862918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.662918 (E_RNA) where: Base-Base interactions energy: -857.945 where: short stacking energy: -339.218 Base-Backbone interact. energy: -0.494 local terms energy: -373.223555 where: bonds (distance) C4'-P energy: -67.811 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -81.426 flat angles P-C4'-P energy: -50.753 tors. eta vs tors. theta energy: -104.910 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: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1340.017810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.017810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.817810 (E_RNA) where: Base-Base interactions energy: -834.898 where: short stacking energy: -354.490 Base-Backbone interact. energy: -0.451 local terms energy: -353.469077 where: bonds (distance) C4'-P energy: -62.457 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -52.823 tors. eta vs tors. theta energy: -101.220 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1273.794835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.794835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.394835 (E_RNA) where: Base-Base interactions energy: -761.871 where: short stacking energy: -335.836 Base-Backbone interact. energy: 0.721 local terms energy: -363.244649 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -93.963 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: 424 Temperature: 1.050000 Total energy: -1212.616820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.616820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.616820 (E_RNA) where: Base-Base interactions energy: -712.947 where: short stacking energy: -327.431 Base-Backbone interact. energy: -1.298 local terms energy: -354.372367 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -79.290 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -101.530 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: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1145.984047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.984047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.584047 (E_RNA) where: Base-Base interactions energy: -666.272 where: short stacking energy: -290.220 Base-Backbone interact. energy: 1.403 local terms energy: -331.715116 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -73.114 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -85.470 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1045.316569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.316569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.716569 (E_RNA) where: Base-Base interactions energy: -603.389 where: short stacking energy: -264.329 Base-Backbone interact. energy: 0.995 local terms energy: -295.322270 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -71.782 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -65.819 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1033.809844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.809844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.609844 (E_RNA) where: Base-Base interactions energy: -588.965 where: short stacking energy: -264.502 Base-Backbone interact. energy: -1.791 local terms energy: -291.853784 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -67.009 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -935.263300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.263300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.063300 (E_RNA) where: Base-Base interactions energy: -502.629 where: short stacking energy: -227.186 Base-Backbone interact. energy: -1.765 local terms energy: -279.669871 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -55.664 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: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -900.617721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.617721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.417721 (E_RNA) where: Base-Base interactions energy: -490.269 where: short stacking energy: -212.968 Base-Backbone interact. energy: -0.557 local terms energy: -258.591670 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -46.829 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: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -854.698185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.698185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.298185 (E_RNA) where: Base-Base interactions energy: -486.234 where: short stacking energy: -206.677 Base-Backbone interact. energy: 1.132 local terms energy: -229.195620 where: bonds (distance) C4'-P energy: -59.638 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -44.416 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1387.059838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.059838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.859838 (E_RNA) where: Base-Base interactions energy: -847.445 where: short stacking energy: -348.113 Base-Backbone interact. energy: 3.408 local terms energy: -391.823287 where: bonds (distance) C4'-P energy: -74.442 bonds (distance) P-C4' energy: -75.140 flat angles C4'-P-C4' energy: -81.866 flat angles P-C4'-P energy: -50.250 tors. eta vs tors. theta energy: -110.126 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: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1351.225382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.225382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.625382 (E_RNA) where: Base-Base interactions energy: -826.466 where: short stacking energy: -352.579 Base-Backbone interact. energy: -0.487 local terms energy: -376.672774 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -66.872 flat angles C4'-P-C4' energy: -78.344 flat angles P-C4'-P energy: -56.835 tors. eta vs tors. theta energy: -106.847 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: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1285.625953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.625953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.025953 (E_RNA) where: Base-Base interactions energy: -788.405 where: short stacking energy: -345.183 Base-Backbone interact. energy: 0.705 local terms energy: -350.326304 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -80.411 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -99.657 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: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1173.592086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.592086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.392086 (E_RNA) where: Base-Base interactions energy: -692.092 where: short stacking energy: -315.082 Base-Backbone interact. energy: -1.073 local terms energy: -329.226583 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -71.142 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -88.105 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: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1160.574676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.574676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.374676 (E_RNA) where: Base-Base interactions energy: -691.363 where: short stacking energy: -289.947 Base-Backbone interact. energy: -0.855 local terms energy: -317.157110 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -72.841 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -82.578 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1018.125897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.125897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.925897 (E_RNA) where: Base-Base interactions energy: -557.723 where: short stacking energy: -241.479 Base-Backbone interact. energy: -0.964 local terms energy: -308.239249 where: bonds (distance) C4'-P energy: -70.567 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -68.786 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: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1054.635431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.635431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.035431 (E_RNA) where: Base-Base interactions energy: -597.774 where: short stacking energy: -260.841 Base-Backbone interact. energy: 1.329 local terms energy: -310.591346 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -71.929 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -68.730 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -933.214497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.214497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.414497 (E_RNA) where: Base-Base interactions energy: -533.432 where: short stacking energy: -236.610 Base-Backbone interact. energy: -0.426 local terms energy: -253.556292 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -54.144 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -889.476949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.476949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.076949 (E_RNA) where: Base-Base interactions energy: -493.493 where: short stacking energy: -207.450 Base-Backbone interact. energy: 3.562 local terms energy: -250.145545 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.848 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: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -872.905972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.905972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.305972 (E_RNA) where: Base-Base interactions energy: -481.196 where: short stacking energy: -197.665 Base-Backbone interact. energy: 1.321 local terms energy: -245.431074 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -48.815 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: 426 Temperature: 0.900000 Total energy: -1372.463393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.463393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.863393 (E_RNA) where: Base-Base interactions energy: -847.948 where: short stacking energy: -345.438 Base-Backbone interact. energy: -0.767 local terms energy: -376.147998 where: bonds (distance) C4'-P energy: -65.893 bonds (distance) P-C4' energy: -69.652 flat angles C4'-P-C4' energy: -79.109 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -106.201 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1364.617054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.617054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.217054 (E_RNA) where: Base-Base interactions energy: -829.612 where: short stacking energy: -350.036 Base-Backbone interact. energy: -1.746 local terms energy: -383.858989 where: bonds (distance) C4'-P energy: -68.361 bonds (distance) P-C4' energy: -74.443 flat angles C4'-P-C4' energy: -77.756 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -109.541 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1303.974635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.974635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.574635 (E_RNA) where: Base-Base interactions energy: -786.702 where: short stacking energy: -329.327 Base-Backbone interact. energy: 0.717 local terms energy: -368.589457 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -81.785 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -101.100 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1167.465832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.465832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.865832 (E_RNA) where: Base-Base interactions energy: -692.195 where: short stacking energy: -292.910 Base-Backbone interact. energy: -1.102 local terms energy: -326.568407 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -83.501 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1178.462525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.462525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.062525 (E_RNA) where: Base-Base interactions energy: -709.911 where: short stacking energy: -301.135 Base-Backbone interact. energy: -0.803 local terms energy: -318.349197 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -79.682 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1021.988235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.988235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.388235 (E_RNA) where: Base-Base interactions energy: -563.867 where: short stacking energy: -259.918 Base-Backbone interact. energy: -0.313 local terms energy: -310.207725 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -79.924 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: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1046.709075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.709075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.309075 (E_RNA) where: Base-Base interactions energy: -615.032 where: short stacking energy: -255.931 Base-Backbone interact. energy: -0.749 local terms energy: -281.527939 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -63.500 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -63.644 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -918.075785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.075785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.475785 (E_RNA) where: Base-Base interactions energy: -503.937 where: short stacking energy: -212.278 Base-Backbone interact. energy: -0.313 local terms energy: -266.225684 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -46.433 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -892.037704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.037704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.437704 (E_RNA) where: Base-Base interactions energy: -510.211 where: short stacking energy: -219.958 Base-Backbone interact. energy: 0.275 local terms energy: -234.501670 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -48.887 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: 426 Temperature: 1.350000 Total energy: -859.462689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.462689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.862689 (E_RNA) where: Base-Base interactions energy: -481.063 where: short stacking energy: -195.491 Base-Backbone interact. energy: -2.007 local terms energy: -228.792263 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -38.573 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: 427 Temperature: 0.900000 Total energy: -1362.167110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.167110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.567110 (E_RNA) where: Base-Base interactions energy: -827.877 where: short stacking energy: -344.184 Base-Backbone interact. energy: -1.967 local terms energy: -384.723916 where: bonds (distance) C4'-P energy: -72.642 bonds (distance) P-C4' energy: -78.596 flat angles C4'-P-C4' energy: -76.612 flat angles P-C4'-P energy: -53.266 tors. eta vs tors. theta energy: -103.608 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: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1349.761481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.761481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.761481 (E_RNA) where: Base-Base interactions energy: -829.902 where: short stacking energy: -355.049 Base-Backbone interact. energy: -0.805 local terms energy: -375.053654 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -76.376 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -53.641 tors. eta vs tors. theta energy: -114.647 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1296.204462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.204462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.804462 (E_RNA) where: Base-Base interactions energy: -796.924 where: short stacking energy: -345.741 Base-Backbone interact. energy: -0.493 local terms energy: -349.387321 where: bonds (distance) C4'-P energy: -60.146 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -74.766 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -93.584 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1165.603733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.603733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.403733 (E_RNA) where: Base-Base interactions energy: -690.762 where: short stacking energy: -286.985 Base-Backbone interact. energy: 1.487 local terms energy: -325.128128 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -73.616 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: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1201.386619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.386619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.186619 (E_RNA) where: Base-Base interactions energy: -713.569 where: short stacking energy: -307.505 Base-Backbone interact. energy: -1.050 local terms energy: -335.567088 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -92.651 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1053.794305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.794305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.394305 (E_RNA) where: Base-Base interactions energy: -605.807 where: short stacking energy: -257.596 Base-Backbone interact. energy: -0.929 local terms energy: -297.658491 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -69.859 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -76.852 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -990.595783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.595783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.395783 (E_RNA) where: Base-Base interactions energy: -555.217 where: short stacking energy: -235.630 Base-Backbone interact. energy: -1.063 local terms energy: -283.115481 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -72.527 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -925.972158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.972158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.772158 (E_RNA) where: Base-Base interactions energy: -507.100 where: short stacking energy: -223.633 Base-Backbone interact. energy: 2.796 local terms energy: -270.468693 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -54.115 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: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -908.660130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.660130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.260130 (E_RNA) where: Base-Base interactions energy: -498.035 where: short stacking energy: -231.948 Base-Backbone interact. energy: -0.922 local terms energy: -260.302716 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -48.002 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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -875.226536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.226536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.026536 (E_RNA) where: Base-Base interactions energy: -483.456 where: short stacking energy: -199.652 Base-Backbone interact. energy: 0.784 local terms energy: -241.354255 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -37.293 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1368.695314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.695314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.495314 (E_RNA) where: Base-Base interactions energy: -838.942 where: short stacking energy: -359.847 Base-Backbone interact. energy: -0.658 local terms energy: -377.895260 where: bonds (distance) C4'-P energy: -68.826 bonds (distance) P-C4' energy: -79.931 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -109.674 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: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1346.254985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.254985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.654985 (E_RNA) where: Base-Base interactions energy: -832.536 where: short stacking energy: -346.617 Base-Backbone interact. energy: -1.427 local terms energy: -364.691135 where: bonds (distance) C4'-P energy: -73.905 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -75.570 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -108.064 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: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1314.762668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.762668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.562668 (E_RNA) where: Base-Base interactions energy: -808.464 where: short stacking energy: -323.941 Base-Backbone interact. energy: -1.632 local terms energy: -353.466389 where: bonds (distance) C4'-P energy: -71.149 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -80.024 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -98.374 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: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1167.092038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.092038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.692038 (E_RNA) where: Base-Base interactions energy: -705.976 where: short stacking energy: -298.283 Base-Backbone interact. energy: -0.899 local terms energy: -310.816866 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -77.989 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1183.038151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.038151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.638151 (E_RNA) where: Base-Base interactions energy: -708.824 where: short stacking energy: -301.647 Base-Backbone interact. energy: -1.070 local terms energy: -323.744456 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -74.548 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -89.410 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1104.880640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.880640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.680640 (E_RNA) where: Base-Base interactions energy: -641.195 where: short stacking energy: -296.380 Base-Backbone interact. energy: 0.042 local terms energy: -312.527759 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -51.989 tors. eta vs tors. theta energy: -76.988 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1012.509561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.509561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.909561 (E_RNA) where: Base-Base interactions energy: -544.942 where: short stacking energy: -261.750 Base-Backbone interact. energy: -1.359 local terms energy: -318.609105 where: bonds (distance) C4'-P energy: -67.391 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -79.660 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -938.229430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.229430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.629430 (E_RNA) where: Base-Base interactions energy: -536.957 where: short stacking energy: -230.426 Base-Backbone interact. energy: -0.838 local terms energy: -252.834316 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -55.519 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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -868.237043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.237043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.037043 (E_RNA) where: Base-Base interactions energy: -460.518 where: short stacking energy: -186.627 Base-Backbone interact. energy: 1.145 local terms energy: -257.664541 where: bonds (distance) C4'-P energy: -65.213 bonds (distance) P-C4' energy: -59.249 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -39.990 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -872.659328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.659328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.059328 (E_RNA) where: Base-Base interactions energy: -481.571 where: short stacking energy: -203.746 Base-Backbone interact. energy: 0.296 local terms energy: -243.783342 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -42.816 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: 429 Temperature: 0.900000 Total energy: -1364.205769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.205769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.005769 (E_RNA) where: Base-Base interactions energy: -850.293 where: short stacking energy: -347.053 Base-Backbone interact. energy: -1.044 local terms energy: -361.668601 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -77.065 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -100.066 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: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1327.378961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.378961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.178961 (E_RNA) where: Base-Base interactions energy: -805.067 where: short stacking energy: -358.464 Base-Backbone interact. energy: -1.563 local terms energy: -369.548915 where: bonds (distance) C4'-P energy: -74.527 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -101.475 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: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1315.306313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.306313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.706313 (E_RNA) where: Base-Base interactions energy: -806.915 where: short stacking energy: -346.579 Base-Backbone interact. energy: 1.855 local terms energy: -362.646164 where: bonds (distance) C4'-P energy: -72.381 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -79.868 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -102.625 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1233.105721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.105721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.905721 (E_RNA) where: Base-Base interactions energy: -746.491 where: short stacking energy: -326.190 Base-Backbone interact. energy: -0.505 local terms energy: -334.910022 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -101.256 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1158.767734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.767734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.167734 (E_RNA) where: Base-Base interactions energy: -688.165 where: short stacking energy: -301.252 Base-Backbone interact. energy: -1.084 local terms energy: -321.918067 where: bonds (distance) C4'-P energy: -66.316 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -89.841 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1078.856335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.856335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.856335 (E_RNA) where: Base-Base interactions energy: -650.511 where: short stacking energy: -292.959 Base-Backbone interact. energy: -0.217 local terms energy: -284.128529 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -81.860 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -949.313040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.313040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.513040 (E_RNA) where: Base-Base interactions energy: -513.585 where: short stacking energy: -220.640 Base-Backbone interact. energy: -0.602 local terms energy: -289.325468 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -60.621 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -935.602971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.602971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.202971 (E_RNA) where: Base-Base interactions energy: -508.217 where: short stacking energy: -222.304 Base-Backbone interact. energy: -1.315 local terms energy: -276.671384 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -72.774 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -55.973 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -904.048990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.048990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.248990 (E_RNA) where: Base-Base interactions energy: -503.153 where: short stacking energy: -199.358 Base-Backbone interact. energy: -1.770 local terms energy: -253.326116 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -38.649 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -886.656884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.656884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.056884 (E_RNA) where: Base-Base interactions energy: -485.214 where: short stacking energy: -210.617 Base-Backbone interact. energy: -0.587 local terms energy: -253.255524 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -56.601 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: 430 Temperature: 0.900000 Total energy: -1353.066452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.066452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.466452 (E_RNA) where: Base-Base interactions energy: -832.983 where: short stacking energy: -363.310 Base-Backbone interact. energy: -1.784 local terms energy: -370.700063 where: bonds (distance) C4'-P energy: -70.596 bonds (distance) P-C4' energy: -69.019 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -102.466 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: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1345.929998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.929998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.529998 (E_RNA) where: Base-Base interactions energy: -814.321 where: short stacking energy: -361.966 Base-Backbone interact. energy: 0.073 local terms energy: -382.281310 where: bonds (distance) C4'-P energy: -61.989 bonds (distance) P-C4' energy: -81.059 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -111.252 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: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1320.697752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.697752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.097752 (E_RNA) where: Base-Base interactions energy: -799.432 where: short stacking energy: -328.709 Base-Backbone interact. energy: -1.415 local terms energy: -372.250543 where: bonds (distance) C4'-P energy: -71.943 bonds (distance) P-C4' energy: -73.589 flat angles C4'-P-C4' energy: -77.982 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -95.858 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1203.482007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.482007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.282007 (E_RNA) where: Base-Base interactions energy: -714.231 where: short stacking energy: -312.985 Base-Backbone interact. energy: -3.014 local terms energy: -335.036677 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -70.042 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -89.823 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1146.513914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.513914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.313914 (E_RNA) where: Base-Base interactions energy: -676.734 where: short stacking energy: -291.528 Base-Backbone interact. energy: -1.682 local terms energy: -316.897611 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -89.626 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1154.024434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.024434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.624434 (E_RNA) where: Base-Base interactions energy: -675.389 where: short stacking energy: -294.039 Base-Backbone interact. energy: 0.085 local terms energy: -329.320654 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -69.149 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -87.618 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: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -954.045363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.045363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.845363 (E_RNA) where: Base-Base interactions energy: -510.371 where: short stacking energy: -238.336 Base-Backbone interact. energy: 0.004 local terms energy: -292.478661 where: bonds (distance) C4'-P energy: -56.734 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -59.318 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -889.894124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.894124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.694124 (E_RNA) where: Base-Base interactions energy: -479.383 where: short stacking energy: -212.736 Base-Backbone interact. energy: -2.834 local terms energy: -256.477161 where: bonds (distance) C4'-P energy: -65.693 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -47.619 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -880.295951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.295951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.895951 (E_RNA) where: Base-Base interactions energy: -489.785 where: short stacking energy: -209.657 Base-Backbone interact. energy: 0.822 local terms energy: -250.932896 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -64.752 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -29.711 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -869.445217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.445217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.245217 (E_RNA) where: Base-Base interactions energy: -463.800 where: short stacking energy: -199.232 Base-Backbone interact. energy: -2.032 local terms energy: -261.413127 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -67.791 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -39.742 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: 431 Temperature: 0.900000 Total energy: -1372.510827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.510827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.110827 (E_RNA) where: Base-Base interactions energy: -846.011 where: short stacking energy: -343.230 Base-Backbone interact. energy: -2.147 local terms energy: -374.952047 where: bonds (distance) C4'-P energy: -70.152 bonds (distance) P-C4' energy: -66.979 flat angles C4'-P-C4' energy: -80.513 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -109.287 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: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1331.362434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.362434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.962434 (E_RNA) where: Base-Base interactions energy: -812.511 where: short stacking energy: -360.225 Base-Backbone interact. energy: -1.126 local terms energy: -368.325076 where: bonds (distance) C4'-P energy: -62.736 bonds (distance) P-C4' energy: -66.456 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -109.194 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1289.600212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.600212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.000212 (E_RNA) where: Base-Base interactions energy: -797.014 where: short stacking energy: -331.783 Base-Backbone interact. energy: 1.103 local terms energy: -346.089660 where: bonds (distance) C4'-P energy: -72.121 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -95.876 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: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1195.936855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.936855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.736855 (E_RNA) where: Base-Base interactions energy: -727.487 where: short stacking energy: -299.626 Base-Backbone interact. energy: 0.194 local terms energy: -317.443472 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -89.450 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1128.989773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.989773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.589773 (E_RNA) where: Base-Base interactions energy: -653.119 where: short stacking energy: -278.713 Base-Backbone interact. energy: -0.228 local terms energy: -326.243600 where: bonds (distance) C4'-P energy: -61.156 bonds (distance) P-C4' energy: -73.300 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -82.764 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: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1143.614289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.614289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.214289 (E_RNA) where: Base-Base interactions energy: -674.144 where: short stacking energy: -292.180 Base-Backbone interact. energy: -0.509 local terms energy: -319.561239 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -83.018 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -85.614 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -962.173673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.173673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.773673 (E_RNA) where: Base-Base interactions energy: -529.656 where: short stacking energy: -244.843 Base-Backbone interact. energy: -0.212 local terms energy: -282.905551 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -62.995 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -60.353 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: 431 Temperature: 1.250000 Total energy: -936.805306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.805306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.405306 (E_RNA) where: Base-Base interactions energy: -524.360 where: short stacking energy: -231.243 Base-Backbone interact. energy: -2.985 local terms energy: -260.060599 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -50.930 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -921.279584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.279584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.679584 (E_RNA) where: Base-Base interactions energy: -495.772 where: short stacking energy: -204.384 Base-Backbone interact. energy: -0.636 local terms energy: -277.271184 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -64.908 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -57.856 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: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -864.755616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.755616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.155616 (E_RNA) where: Base-Base interactions energy: -494.483 where: short stacking energy: -203.010 Base-Backbone interact. energy: -1.411 local terms energy: -221.261524 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -39.111 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1353.338835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.338835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.938835 (E_RNA) where: Base-Base interactions energy: -826.842 where: short stacking energy: -353.297 Base-Backbone interact. energy: -0.056 local terms energy: -377.040908 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -81.967 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -108.915 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: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1354.416476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.416476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.016476 (E_RNA) where: Base-Base interactions energy: -821.427 where: short stacking energy: -344.075 Base-Backbone interact. energy: -1.469 local terms energy: -382.119832 where: bonds (distance) C4'-P energy: -71.255 bonds (distance) P-C4' energy: -68.108 flat angles C4'-P-C4' energy: -78.324 flat angles P-C4'-P energy: -54.952 tors. eta vs tors. theta energy: -109.480 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1300.364206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.364206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.564206 (E_RNA) where: Base-Base interactions energy: -793.945 where: short stacking energy: -330.407 Base-Backbone interact. energy: 1.518 local terms energy: -362.137447 where: bonds (distance) C4'-P energy: -74.590 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -71.439 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -94.290 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1208.132298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.132298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.332298 (E_RNA) where: Base-Base interactions energy: -716.661 where: short stacking energy: -322.652 Base-Backbone interact. energy: -3.639 local terms energy: -342.032225 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -50.623 tors. eta vs tors. theta energy: -94.729 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: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1166.465010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.465010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.065010 (E_RNA) where: Base-Base interactions energy: -726.233 where: short stacking energy: -314.977 Base-Backbone interact. energy: 0.740 local terms energy: -291.571910 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -73.643 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -75.849 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: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1062.409352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.409352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.009352 (E_RNA) where: Base-Base interactions energy: -606.516 where: short stacking energy: -270.200 Base-Backbone interact. energy: 0.070 local terms energy: -306.563335 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -75.489 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -957.147059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.147059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.747059 (E_RNA) where: Base-Base interactions energy: -519.273 where: short stacking energy: -233.285 Base-Backbone interact. energy: -0.616 local terms energy: -287.857831 where: bonds (distance) C4'-P energy: -65.366 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -56.675 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: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -972.939305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.939305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.339305 (E_RNA) where: Base-Base interactions energy: -560.705 where: short stacking energy: -248.290 Base-Backbone interact. energy: 0.428 local terms energy: -265.062343 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -66.601 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -53.847 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -932.074330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.074330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.274330 (E_RNA) where: Base-Base interactions energy: -516.724 where: short stacking energy: -234.742 Base-Backbone interact. energy: -1.441 local terms energy: -268.108532 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -70.772 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -59.984 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: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -865.923732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.923732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.523732 (E_RNA) where: Base-Base interactions energy: -484.974 where: short stacking energy: -198.246 Base-Backbone interact. energy: -1.035 local terms energy: -239.515017 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.684 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: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1375.446683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.446683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.046683 (E_RNA) where: Base-Base interactions energy: -847.407 where: short stacking energy: -372.290 Base-Backbone interact. energy: 0.105 local terms energy: -378.744851 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -81.771 flat angles P-C4'-P energy: -59.576 tors. eta vs tors. theta energy: -109.553 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1344.447482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.447482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.047482 (E_RNA) where: Base-Base interactions energy: -820.860 where: short stacking energy: -342.336 Base-Backbone interact. energy: -3.171 local terms energy: -371.016586 where: bonds (distance) C4'-P energy: -63.666 bonds (distance) P-C4' energy: -74.656 flat angles C4'-P-C4' energy: -77.881 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -109.154 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: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1316.437885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.437885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.637885 (E_RNA) where: Base-Base interactions energy: -798.320 where: short stacking energy: -329.853 Base-Backbone interact. energy: -1.685 local terms energy: -370.632786 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -82.717 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -95.954 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1195.802484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.802484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.202484 (E_RNA) where: Base-Base interactions energy: -716.898 where: short stacking energy: -303.851 Base-Backbone interact. energy: 0.335 local terms energy: -331.639804 where: bonds (distance) C4'-P energy: -70.653 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -87.156 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: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1150.487783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.487783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.287783 (E_RNA) where: Base-Base interactions energy: -690.259 where: short stacking energy: -305.356 Base-Backbone interact. energy: 2.694 local terms energy: -311.722259 where: bonds (distance) C4'-P energy: -69.306 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -62.543 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -80.738 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1084.478705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.678705 (E_RNA) where: Base-Base interactions energy: -638.597 where: short stacking energy: -271.226 Base-Backbone interact. energy: 2.442 local terms energy: -302.523401 where: bonds (distance) C4'-P energy: -66.451 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -72.237 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -75.681 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: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -932.415907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.415907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.015907 (E_RNA) where: Base-Base interactions energy: -510.875 where: short stacking energy: -219.096 Base-Backbone interact. energy: 0.814 local terms energy: -272.954550 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -54.830 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -933.594583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.594583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.394583 (E_RNA) where: Base-Base interactions energy: -507.365 where: short stacking energy: -219.834 Base-Backbone interact. energy: -2.061 local terms energy: -272.969471 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -53.091 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -950.262168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.262168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.462168 (E_RNA) where: Base-Base interactions energy: -515.387 where: short stacking energy: -236.592 Base-Backbone interact. energy: -0.166 local terms energy: -288.909415 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -62.101 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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -877.665478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.665478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.265478 (E_RNA) where: Base-Base interactions energy: -461.597 where: short stacking energy: -207.979 Base-Backbone interact. energy: -1.981 local terms energy: -264.687407 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -44.561 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1376.222256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.222256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.022256 (E_RNA) where: Base-Base interactions energy: -860.818 where: short stacking energy: -360.680 Base-Backbone interact. energy: -1.287 local terms energy: -362.917555 where: bonds (distance) C4'-P energy: -69.933 bonds (distance) P-C4' energy: -68.577 flat angles C4'-P-C4' energy: -74.644 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -97.707 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: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1342.415820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.415820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.615820 (E_RNA) where: Base-Base interactions energy: -831.824 where: short stacking energy: -366.585 Base-Backbone interact. energy: -0.711 local terms energy: -364.081444 where: bonds (distance) C4'-P energy: -70.736 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -100.937 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: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1296.626413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.626413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.426413 (E_RNA) where: Base-Base interactions energy: -801.847 where: short stacking energy: -333.332 Base-Backbone interact. energy: 0.701 local terms energy: -344.279846 where: bonds (distance) C4'-P energy: -66.824 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -76.331 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -101.397 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: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1179.579413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.579413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.979413 (E_RNA) where: Base-Base interactions energy: -707.942 where: short stacking energy: -306.835 Base-Backbone interact. energy: -1.449 local terms energy: -322.587944 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -91.601 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1165.705221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.705221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.305221 (E_RNA) where: Base-Base interactions energy: -671.267 where: short stacking energy: -293.798 Base-Backbone interact. energy: -0.545 local terms energy: -344.493034 where: bonds (distance) C4'-P energy: -67.969 bonds (distance) P-C4' energy: -74.791 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -86.715 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: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1062.772833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.772833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.572833 (E_RNA) where: Base-Base interactions energy: -604.649 where: short stacking energy: -269.148 Base-Backbone interact. energy: -0.623 local terms energy: -306.300711 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -66.169 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -73.971 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -947.857279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.857279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.057279 (E_RNA) where: Base-Base interactions energy: -518.287 where: short stacking energy: -219.247 Base-Backbone interact. energy: 0.014 local terms energy: -283.783797 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -65.235 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -55.168 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -927.727451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.727451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.327451 (E_RNA) where: Base-Base interactions energy: -504.430 where: short stacking energy: -218.231 Base-Backbone interact. energy: 0.271 local terms energy: -274.168202 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -54.054 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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -890.143944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.143944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.943944 (E_RNA) where: Base-Base interactions energy: -501.075 where: short stacking energy: -220.418 Base-Backbone interact. energy: -1.207 local terms energy: -236.661970 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -37.968 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: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -925.327752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.327752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.727752 (E_RNA) where: Base-Base interactions energy: -521.112 where: short stacking energy: -241.340 Base-Backbone interact. energy: -1.260 local terms energy: -255.355684 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -50.653 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: 435 Temperature: 0.900000 Total energy: -1373.925977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.925977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.725977 (E_RNA) where: Base-Base interactions energy: -856.439 where: short stacking energy: -351.814 Base-Backbone interact. energy: 1.002 local terms energy: -367.288956 where: bonds (distance) C4'-P energy: -63.870 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -81.490 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -109.833 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: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1346.755723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.755723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.955723 (E_RNA) where: Base-Base interactions energy: -820.911 where: short stacking energy: -345.365 Base-Backbone interact. energy: -1.316 local terms energy: -378.728605 where: bonds (distance) C4'-P energy: -70.461 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -73.480 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -110.888 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: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1297.172822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.172822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.772822 (E_RNA) where: Base-Base interactions energy: -794.830 where: short stacking energy: -337.921 Base-Backbone interact. energy: -0.983 local terms energy: -351.959861 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -76.407 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -95.610 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: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1195.347081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.347081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.747081 (E_RNA) where: Base-Base interactions energy: -703.441 where: short stacking energy: -287.976 Base-Backbone interact. energy: 0.258 local terms energy: -344.563763 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -74.989 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -54.990 tors. eta vs tors. theta energy: -84.410 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1140.103432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.103432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.903432 (E_RNA) where: Base-Base interactions energy: -659.351 where: short stacking energy: -293.929 Base-Backbone interact. energy: -2.339 local terms energy: -327.214182 where: bonds (distance) C4'-P energy: -70.984 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -80.570 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1054.331589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.331589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.931589 (E_RNA) where: Base-Base interactions energy: -621.074 where: short stacking energy: -282.058 Base-Backbone interact. energy: -1.159 local terms energy: -282.698593 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -81.704 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -973.885178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.885178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.885178 (E_RNA) where: Base-Base interactions energy: -557.778 where: short stacking energy: -255.704 Base-Backbone interact. energy: 0.133 local terms energy: -272.239540 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -63.841 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: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -912.667941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.667941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.867941 (E_RNA) where: Base-Base interactions energy: -490.206 where: short stacking energy: -221.265 Base-Backbone interact. energy: -0.639 local terms energy: -276.023172 where: bonds (distance) C4'-P energy: -67.456 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -48.700 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: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -891.172239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.172239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.972239 (E_RNA) where: Base-Base interactions energy: -474.531 where: short stacking energy: -214.267 Base-Backbone interact. energy: -1.067 local terms energy: -273.374691 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -69.918 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -55.655 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -900.402968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.402968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.602968 (E_RNA) where: Base-Base interactions energy: -500.050 where: short stacking energy: -229.912 Base-Backbone interact. energy: -0.352 local terms energy: -254.201679 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -48.194 tors. eta vs tors. theta energy: -45.042 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1370.528301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.528301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.928301 (E_RNA) where: Base-Base interactions energy: -848.925 where: short stacking energy: -346.110 Base-Backbone interact. energy: -1.729 local terms energy: -372.274615 where: bonds (distance) C4'-P energy: -68.033 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -57.977 tors. eta vs tors. theta energy: -108.368 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1350.144034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.144034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.544034 (E_RNA) where: Base-Base interactions energy: -825.013 where: short stacking energy: -352.691 Base-Backbone interact. energy: -2.278 local terms energy: -375.253608 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -70.274 flat angles C4'-P-C4' energy: -77.580 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -104.736 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1348.505058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.505058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.305058 (E_RNA) where: Base-Base interactions energy: -831.394 where: short stacking energy: -326.414 Base-Backbone interact. energy: 0.644 local terms energy: -366.554729 where: bonds (distance) C4'-P energy: -66.506 bonds (distance) P-C4' energy: -67.053 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -53.009 tors. eta vs tors. theta energy: -103.691 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: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1224.956046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.956046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.756046 (E_RNA) where: Base-Base interactions energy: -723.412 where: short stacking energy: -310.324 Base-Backbone interact. energy: -0.577 local terms energy: -349.766293 where: bonds (distance) C4'-P energy: -71.917 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -93.927 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: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1154.943202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.943202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.343202 (E_RNA) where: Base-Base interactions energy: -696.272 where: short stacking energy: -310.068 Base-Backbone interact. energy: -1.831 local terms energy: -309.240279 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -83.248 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1062.746202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.746202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.546202 (E_RNA) where: Base-Base interactions energy: -606.811 where: short stacking energy: -259.117 Base-Backbone interact. energy: 1.268 local terms energy: -306.003676 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -71.698 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -61.649 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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -925.223862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.223862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.623862 (E_RNA) where: Base-Base interactions energy: -522.600 where: short stacking energy: -232.707 Base-Backbone interact. energy: 4.739 local terms energy: -259.763409 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -49.167 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: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -966.006249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.006249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.606249 (E_RNA) where: Base-Base interactions energy: -548.304 where: short stacking energy: -238.725 Base-Backbone interact. energy: 0.918 local terms energy: -269.219834 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -58.101 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -915.052401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.052401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.252401 (E_RNA) where: Base-Base interactions energy: -499.338 where: short stacking energy: -219.992 Base-Backbone interact. energy: -2.097 local terms energy: -267.817556 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -49.742 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -874.866260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.866260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.266260 (E_RNA) where: Base-Base interactions energy: -481.772 where: short stacking energy: -203.866 Base-Backbone interact. energy: -1.737 local terms energy: -243.756951 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -42.429 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: 437 Temperature: 0.900000 Total energy: -1398.431260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.431260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.231260 (E_RNA) where: Base-Base interactions energy: -874.228 where: short stacking energy: -359.461 Base-Backbone interact. energy: -0.842 local terms energy: -372.161071 where: bonds (distance) C4'-P energy: -72.255 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -59.134 tors. eta vs tors. theta energy: -100.828 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: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1345.401663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.401663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.001663 (E_RNA) where: Base-Base interactions energy: -829.158 where: short stacking energy: -340.095 Base-Backbone interact. energy: -1.340 local terms energy: -365.504135 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -71.347 flat angles C4'-P-C4' energy: -77.318 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -98.301 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1314.470321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.470321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.070321 (E_RNA) where: Base-Base interactions energy: -813.971 where: short stacking energy: -358.771 Base-Backbone interact. energy: 0.432 local terms energy: -351.531582 where: bonds (distance) C4'-P energy: -71.225 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -50.545 tors. eta vs tors. theta energy: -105.186 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: 437 Temperature: 1.050000 Total energy: -1200.433535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.433535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.833535 (E_RNA) where: Base-Base interactions energy: -701.964 where: short stacking energy: -300.367 Base-Backbone interact. energy: 1.476 local terms energy: -352.345388 where: bonds (distance) C4'-P energy: -72.189 bonds (distance) P-C4' energy: -74.354 flat angles C4'-P-C4' energy: -77.443 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -82.218 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1142.209604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.209604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.809604 (E_RNA) where: Base-Base interactions energy: -669.183 where: short stacking energy: -284.450 Base-Backbone interact. energy: -1.442 local terms energy: -322.184948 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -67.517 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -79.985 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1074.011186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.011186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.811186 (E_RNA) where: Base-Base interactions energy: -613.143 where: short stacking energy: -268.501 Base-Backbone interact. energy: 0.550 local terms energy: -310.218587 where: bonds (distance) C4'-P energy: -68.132 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -73.147 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -948.977777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.977777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.577777 (E_RNA) where: Base-Base interactions energy: -521.444 where: short stacking energy: -222.385 Base-Backbone interact. energy: -0.571 local terms energy: -277.562731 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -69.824 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -53.185 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -948.813042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.813042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.413042 (E_RNA) where: Base-Base interactions energy: -538.735 where: short stacking energy: -246.532 Base-Backbone interact. energy: -1.733 local terms energy: -267.945134 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -60.398 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -896.377576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.377576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.977576 (E_RNA) where: Base-Base interactions energy: -481.573 where: short stacking energy: -218.007 Base-Backbone interact. energy: 0.930 local terms energy: -266.334041 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -66.061 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -46.996 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -854.946177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.946177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.546177 (E_RNA) where: Base-Base interactions energy: -454.791 where: short stacking energy: -182.334 Base-Backbone interact. energy: -0.937 local terms energy: -249.818577 where: bonds (distance) C4'-P energy: -62.362 bonds (distance) P-C4' energy: -63.187 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -33.005 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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1352.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.269600 (E_RNA) where: Base-Base interactions energy: -824.216 where: short stacking energy: -359.273 Base-Backbone interact. energy: -0.458 local terms energy: -376.595081 where: bonds (distance) C4'-P energy: -63.552 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -108.910 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1358.064174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.064174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.664174 (E_RNA) where: Base-Base interactions energy: -847.005 where: short stacking energy: -340.848 Base-Backbone interact. energy: -1.672 local terms energy: -359.987236 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -80.286 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -108.837 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1300.846196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.846196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.646196 (E_RNA) where: Base-Base interactions energy: -785.522 where: short stacking energy: -341.999 Base-Backbone interact. energy: -0.920 local terms energy: -363.204810 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -83.387 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -107.459 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1210.380337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.380337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.180337 (E_RNA) where: Base-Base interactions energy: -712.933 where: short stacking energy: -298.488 Base-Backbone interact. energy: -1.532 local terms energy: -344.715238 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -72.306 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -83.591 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: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1117.314611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.314611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.114611 (E_RNA) where: Base-Base interactions energy: -648.737 where: short stacking energy: -280.252 Base-Backbone interact. energy: -2.209 local terms energy: -315.168474 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -79.550 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1089.364759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.364759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.564759 (E_RNA) where: Base-Base interactions energy: -630.593 where: short stacking energy: -284.779 Base-Backbone interact. energy: -1.236 local terms energy: -311.736203 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -70.739 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -76.255 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -982.270101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.270101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.070101 (E_RNA) where: Base-Base interactions energy: -546.827 where: short stacking energy: -245.922 Base-Backbone interact. energy: -1.722 local terms energy: -282.520346 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -68.476 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: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -933.845603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.845603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.045603 (E_RNA) where: Base-Base interactions energy: -499.462 where: short stacking energy: -202.209 Base-Backbone interact. energy: -0.020 local terms energy: -288.563635 where: bonds (distance) C4'-P energy: -66.685 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -50.793 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -889.021291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.021291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.421290 (E_RNA) where: Base-Base interactions energy: -486.000 where: short stacking energy: -223.963 Base-Backbone interact. energy: -1.052 local terms energy: -254.369150 where: bonds (distance) C4'-P energy: -62.886 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -49.344 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: 438 Temperature: 1.350000 Total energy: -878.337681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.337681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.737681 (E_RNA) where: Base-Base interactions energy: -471.535 where: short stacking energy: -200.102 Base-Backbone interact. energy: -0.028 local terms energy: -259.174495 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -36.796 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: 439 Temperature: 0.900000 Total energy: -1358.592763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.592763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.192763 (E_RNA) where: Base-Base interactions energy: -840.823 where: short stacking energy: -350.363 Base-Backbone interact. energy: 3.182 local terms energy: -371.551409 where: bonds (distance) C4'-P energy: -65.254 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -75.671 flat angles P-C4'-P energy: -55.413 tors. eta vs tors. theta energy: -100.762 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1344.026127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.026127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.626127 (E_RNA) where: Base-Base interactions energy: -812.978 where: short stacking energy: -354.082 Base-Backbone interact. energy: -1.162 local terms energy: -380.486518 where: bonds (distance) C4'-P energy: -70.466 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -83.280 flat angles P-C4'-P energy: -58.016 tors. eta vs tors. theta energy: -99.219 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1277.626326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.626326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.826326 (E_RNA) where: Base-Base interactions energy: -766.761 where: short stacking energy: -345.220 Base-Backbone interact. energy: -0.127 local terms energy: -364.937732 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -65.989 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -61.614 tors. eta vs tors. theta energy: -105.470 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: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1194.822012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.822012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.222012 (E_RNA) where: Base-Base interactions energy: -714.944 where: short stacking energy: -309.566 Base-Backbone interact. energy: 1.903 local terms energy: -334.181097 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -74.288 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -90.180 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1088.362832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.362832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.162832 (E_RNA) where: Base-Base interactions energy: -622.128 where: short stacking energy: -278.815 Base-Backbone interact. energy: 1.215 local terms energy: -316.249598 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -72.222 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -72.368 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1077.988757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.988757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.788757 (E_RNA) where: Base-Base interactions energy: -625.700 where: short stacking energy: -268.915 Base-Backbone interact. energy: -0.365 local terms energy: -300.723277 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -71.213 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -977.628161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.628161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.028161 (E_RNA) where: Base-Base interactions energy: -538.978 where: short stacking energy: -246.347 Base-Backbone interact. energy: -0.708 local terms energy: -290.342215 where: bonds (distance) C4'-P energy: -72.223 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -52.868 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -900.575720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.775720 (E_RNA) where: Base-Base interactions energy: -490.806 where: short stacking energy: -218.775 Base-Backbone interact. energy: 0.384 local terms energy: -264.353714 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -52.030 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -870.514156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.514156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.114156 (E_RNA) where: Base-Base interactions energy: -461.296 where: short stacking energy: -188.337 Base-Backbone interact. energy: 1.290 local terms energy: -261.108166 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -35.310 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: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -881.428332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.428332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.828332 (E_RNA) where: Base-Base interactions energy: -494.812 where: short stacking energy: -213.803 Base-Backbone interact. energy: 0.285 local terms energy: -248.301302 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -41.240 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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1376.677851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.677851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.477851 (E_RNA) where: Base-Base interactions energy: -848.998 where: short stacking energy: -365.788 Base-Backbone interact. energy: -1.448 local terms energy: -375.031248 where: bonds (distance) C4'-P energy: -71.526 bonds (distance) P-C4' energy: -72.719 flat angles C4'-P-C4' energy: -77.370 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -106.606 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: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1330.721996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.721996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.321996 (E_RNA) where: Base-Base interactions energy: -815.383 where: short stacking energy: -346.854 Base-Backbone interact. energy: -0.588 local terms energy: -365.351177 where: bonds (distance) C4'-P energy: -76.478 bonds (distance) P-C4' energy: -65.839 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -99.908 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1273.703608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.703608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.303608 (E_RNA) where: Base-Base interactions energy: -775.090 where: short stacking energy: -337.796 Base-Backbone interact. energy: -0.315 local terms energy: -348.898494 where: bonds (distance) C4'-P energy: -62.861 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -50.707 tors. eta vs tors. theta energy: -95.957 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: 440 Temperature: 1.050000 Total energy: -1204.803297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.803297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.403297 (E_RNA) where: Base-Base interactions energy: -705.705 where: short stacking energy: -304.966 Base-Backbone interact. energy: 0.856 local terms energy: -350.554964 where: bonds (distance) C4'-P energy: -75.391 bonds (distance) P-C4' energy: -70.719 flat angles C4'-P-C4' energy: -73.282 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -88.285 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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1122.843970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.843970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.443970 (E_RNA) where: Base-Base interactions energy: -639.116 where: short stacking energy: -289.144 Base-Backbone interact. energy: -1.758 local terms energy: -332.570376 where: bonds (distance) C4'-P energy: -73.366 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -82.607 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1085.736418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.736418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.936418 (E_RNA) where: Base-Base interactions energy: -649.993 where: short stacking energy: -279.968 Base-Backbone interact. energy: 1.460 local terms energy: -291.403852 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -65.950 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -73.187 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -940.770644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.770644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.170644 (E_RNA) where: Base-Base interactions energy: -530.210 where: short stacking energy: -224.987 Base-Backbone interact. energy: -0.821 local terms energy: -262.139905 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -44.123 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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -956.134491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.134491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.534491 (E_RNA) where: Base-Base interactions energy: -525.502 where: short stacking energy: -233.575 Base-Backbone interact. energy: -1.816 local terms energy: -281.216282 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -64.811 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -863.478630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.478630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.078630 (E_RNA) where: Base-Base interactions energy: -459.349 where: short stacking energy: -188.854 Base-Backbone interact. energy: -1.368 local terms energy: -253.362298 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -44.101 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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -868.221728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.221728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.821728 (E_RNA) where: Base-Base interactions energy: -456.626 where: short stacking energy: -203.629 Base-Backbone interact. energy: -0.905 local terms energy: -261.290290 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -56.679 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: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1364.707748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.707748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.107748 (E_RNA) where: Base-Base interactions energy: -819.025 where: short stacking energy: -347.812 Base-Backbone interact. energy: -0.080 local terms energy: -398.001958 where: bonds (distance) C4'-P energy: -70.394 bonds (distance) P-C4' energy: -73.353 flat angles C4'-P-C4' energy: -86.278 flat angles P-C4'-P energy: -58.046 tors. eta vs tors. theta energy: -109.931 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: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1355.121731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.121731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.321731 (E_RNA) where: Base-Base interactions energy: -839.571 where: short stacking energy: -354.170 Base-Backbone interact. energy: 0.560 local terms energy: -370.309984 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -72.594 flat angles C4'-P-C4' energy: -81.572 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -104.325 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1294.387781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.387781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.187781 (E_RNA) where: Base-Base interactions energy: -776.698 where: short stacking energy: -334.050 Base-Backbone interact. energy: -1.795 local terms energy: -364.694487 where: bonds (distance) C4'-P energy: -66.716 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -73.097 flat angles P-C4'-P energy: -56.224 tors. eta vs tors. theta energy: -101.093 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: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1186.007072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.007072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.407072 (E_RNA) where: Base-Base interactions energy: -716.945 where: short stacking energy: -299.559 Base-Backbone interact. energy: 1.911 local terms energy: -323.373809 where: bonds (distance) C4'-P energy: -63.099 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -58.316 tors. eta vs tors. theta energy: -79.446 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1104.319194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.319194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.919194 (E_RNA) where: Base-Base interactions energy: -628.833 where: short stacking energy: -279.173 Base-Backbone interact. energy: -0.804 local terms energy: -325.282055 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -68.408 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -46.914 tors. eta vs tors. theta energy: -86.501 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1105.640776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.640776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.240776 (E_RNA) where: Base-Base interactions energy: -638.786 where: short stacking energy: -274.384 Base-Backbone interact. energy: -0.407 local terms energy: -317.048445 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -62.561 flat angles C4'-P-C4' energy: -71.395 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -79.135 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: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -955.511651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.511651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.711651 (E_RNA) where: Base-Base interactions energy: -544.146 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.628 local terms energy: -264.938381 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -50.905 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -957.833421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.833421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.233421 (E_RNA) where: Base-Base interactions energy: -537.622 where: short stacking energy: -227.200 Base-Backbone interact. energy: -1.025 local terms energy: -271.586594 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -55.891 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -834.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.653790 (E_RNA) where: Base-Base interactions energy: -472.523 where: short stacking energy: -201.305 Base-Backbone interact. energy: 1.723 local terms energy: -221.853626 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -41.112 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -871.719963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.719963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.519963 (E_RNA) where: Base-Base interactions energy: -467.459 where: short stacking energy: -184.900 Base-Backbone interact. energy: 0.485 local terms energy: -253.546666 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -35.098 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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1367.296722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.296722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.896722 (E_RNA) where: Base-Base interactions energy: -861.392 where: short stacking energy: -363.446 Base-Backbone interact. energy: -0.524 local terms energy: -355.981143 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -106.062 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1336.609338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.609338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.009338 (E_RNA) where: Base-Base interactions energy: -823.152 where: short stacking energy: -342.493 Base-Backbone interact. energy: -1.250 local terms energy: -364.607079 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -69.190 flat angles C4'-P-C4' energy: -81.926 flat angles P-C4'-P energy: -54.412 tors. eta vs tors. theta energy: -104.146 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: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1317.689548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.689548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.689548 (E_RNA) where: Base-Base interactions energy: -796.170 where: short stacking energy: -316.523 Base-Backbone interact. energy: -0.013 local terms energy: -377.506522 where: bonds (distance) C4'-P energy: -70.716 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -75.293 flat angles P-C4'-P energy: -56.825 tors. eta vs tors. theta energy: -96.326 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: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1247.404187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.404187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.004187 (E_RNA) where: Base-Base interactions energy: -747.828 where: short stacking energy: -318.730 Base-Backbone interact. energy: -0.808 local terms energy: -349.367864 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -81.951 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -94.079 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: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1110.909118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.909118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.709118 (E_RNA) where: Base-Base interactions energy: -647.338 where: short stacking energy: -285.815 Base-Backbone interact. energy: 0.534 local terms energy: -312.905007 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -72.211 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -74.959 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1087.284786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.284786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.484786 (E_RNA) where: Base-Base interactions energy: -618.508 where: short stacking energy: -276.216 Base-Backbone interact. energy: -0.474 local terms energy: -322.503013 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -88.658 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -980.042386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.042386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.842386 (E_RNA) where: Base-Base interactions energy: -550.272 where: short stacking energy: -254.099 Base-Backbone interact. energy: -0.728 local terms energy: -277.841863 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -60.905 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -916.959470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.959470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.559470 (E_RNA) where: Base-Base interactions energy: -508.378 where: short stacking energy: -210.757 Base-Backbone interact. energy: -1.753 local terms energy: -257.427877 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -48.505 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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -890.228734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.228734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.828734 (E_RNA) where: Base-Base interactions energy: -489.382 where: short stacking energy: -201.078 Base-Backbone interact. energy: -0.724 local terms energy: -250.723613 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -43.929 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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -876.917838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.917838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.117838 (E_RNA) where: Base-Base interactions energy: -484.579 where: short stacking energy: -214.871 Base-Backbone interact. energy: -1.756 local terms energy: -244.782005 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -52.068 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1373.392363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.392363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.992363 (E_RNA) where: Base-Base interactions energy: -836.913 where: short stacking energy: -367.779 Base-Backbone interact. energy: -1.648 local terms energy: -385.430903 where: bonds (distance) C4'-P energy: -75.760 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -111.240 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: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1314.039160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.039160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.639160 (E_RNA) where: Base-Base interactions energy: -823.360 where: short stacking energy: -337.138 Base-Backbone interact. energy: 6.506 local terms energy: -347.784926 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -72.739 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -100.250 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: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1318.373100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.373100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.573100 (E_RNA) where: Base-Base interactions energy: -804.286 where: short stacking energy: -353.817 Base-Backbone interact. energy: -1.415 local terms energy: -366.871437 where: bonds (distance) C4'-P energy: -66.733 bonds (distance) P-C4' energy: -63.865 flat angles C4'-P-C4' energy: -74.549 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -109.504 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1226.622828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.622828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.022828 (E_RNA) where: Base-Base interactions energy: -724.381 where: short stacking energy: -321.755 Base-Backbone interact. energy: -1.123 local terms energy: -353.517990 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -96.886 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: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1113.844651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.844651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.644651 (E_RNA) where: Base-Base interactions energy: -672.863 where: short stacking energy: -284.048 Base-Backbone interact. energy: 2.497 local terms energy: -292.279116 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -70.975 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1077.779734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.779734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.579734 (E_RNA) where: Base-Base interactions energy: -628.265 where: short stacking energy: -243.676 Base-Backbone interact. energy: -0.421 local terms energy: -297.894098 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -68.412 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -957.227090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.227090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.827090 (E_RNA) where: Base-Base interactions energy: -513.682 where: short stacking energy: -225.120 Base-Backbone interact. energy: -0.768 local terms energy: -293.376719 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -65.861 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -914.748121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.748121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.148121 (E_RNA) where: Base-Base interactions energy: -501.312 where: short stacking energy: -219.014 Base-Backbone interact. energy: -0.692 local terms energy: -265.144491 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -73.535 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -52.095 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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -896.461315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.461315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.861315 (E_RNA) where: Base-Base interactions energy: -494.126 where: short stacking energy: -202.917 Base-Backbone interact. energy: 1.673 local terms energy: -256.408485 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -67.326 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -38.603 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: 443 Temperature: 1.350000 Total energy: -910.998026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.998026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.598026 (E_RNA) where: Base-Base interactions energy: -520.543 where: short stacking energy: -215.096 Base-Backbone interact. energy: 0.640 local terms energy: -250.694501 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -51.335 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1376.726395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.726395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.926395 (E_RNA) where: Base-Base interactions energy: -837.505 where: short stacking energy: -353.923 Base-Backbone interact. energy: -1.596 local terms energy: -391.825525 where: bonds (distance) C4'-P energy: -78.864 bonds (distance) P-C4' energy: -72.766 flat angles C4'-P-C4' energy: -80.463 flat angles P-C4'-P energy: -57.337 tors. eta vs tors. theta energy: -102.396 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: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1336.448994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.448994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.248994 (E_RNA) where: Base-Base interactions energy: -823.094 where: short stacking energy: -349.694 Base-Backbone interact. energy: -2.858 local terms energy: -359.296761 where: bonds (distance) C4'-P energy: -63.926 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -81.081 flat angles P-C4'-P energy: -58.681 tors. eta vs tors. theta energy: -101.054 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: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1320.995846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.995846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.595845 (E_RNA) where: Base-Base interactions energy: -818.063 where: short stacking energy: -348.816 Base-Backbone interact. energy: 2.934 local terms energy: -356.467464 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -77.663 flat angles C4'-P-C4' energy: -76.040 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -106.338 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: 444 Temperature: 1.050000 Total energy: -1235.185427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.185427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.985427 (E_RNA) where: Base-Base interactions energy: -733.008 where: short stacking energy: -309.826 Base-Backbone interact. energy: -1.584 local terms energy: -349.393467 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -101.524 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1085.213260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.213260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.813260 (E_RNA) where: Base-Base interactions energy: -630.419 where: short stacking energy: -270.525 Base-Backbone interact. energy: -0.010 local terms energy: -305.383631 where: bonds (distance) C4'-P energy: -66.455 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -77.460 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1053.881232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.881232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.081232 (E_RNA) where: Base-Base interactions energy: -604.461 where: short stacking energy: -247.251 Base-Backbone interact. energy: 0.498 local terms energy: -304.117470 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -66.131 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -69.024 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: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -946.164873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.164873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.564873 (E_RNA) where: Base-Base interactions energy: -537.223 where: short stacking energy: -212.979 Base-Backbone interact. energy: 1.813 local terms energy: -263.155395 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -67.810 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -50.141 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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -930.172903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.172903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.572903 (E_RNA) where: Base-Base interactions energy: -504.542 where: short stacking energy: -237.226 Base-Backbone interact. energy: 0.674 local terms energy: -278.705246 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -54.889 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -911.107226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.107226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.307226 (E_RNA) where: Base-Base interactions energy: -516.886 where: short stacking energy: -220.407 Base-Backbone interact. energy: -0.767 local terms energy: -247.654913 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -65.207 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -56.456 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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -876.030154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.030154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.430154 (E_RNA) where: Base-Base interactions energy: -499.662 where: short stacking energy: -206.958 Base-Backbone interact. energy: -0.792 local terms energy: -227.976546 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -40.642 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: 445 Temperature: 0.900000 Total energy: -1383.820118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.820118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.220118 (E_RNA) where: Base-Base interactions energy: -871.663 where: short stacking energy: -348.095 Base-Backbone interact. energy: -1.799 local terms energy: -362.758150 where: bonds (distance) C4'-P energy: -68.699 bonds (distance) P-C4' energy: -64.517 flat angles C4'-P-C4' energy: -75.041 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -101.705 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: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1339.846420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.846420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.446420 (E_RNA) where: Base-Base interactions energy: -816.706 where: short stacking energy: -332.848 Base-Backbone interact. energy: -0.996 local terms energy: -372.744777 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -75.610 flat angles C4'-P-C4' energy: -81.539 flat angles P-C4'-P energy: -56.073 tors. eta vs tors. theta energy: -103.661 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: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1290.172376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.172376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.772376 (E_RNA) where: Base-Base interactions energy: -784.734 where: short stacking energy: -337.595 Base-Backbone interact. energy: -2.031 local terms energy: -354.007401 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -74.938 flat angles C4'-P-C4' energy: -72.585 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -96.291 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: 445 Temperature: 1.050000 Total energy: -1207.186162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.186162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.986162 (E_RNA) where: Base-Base interactions energy: -719.163 where: short stacking energy: -322.400 Base-Backbone interact. energy: -1.751 local terms energy: -335.072797 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -62.357 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -94.750 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1070.995853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.995853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.595853 (E_RNA) where: Base-Base interactions energy: -611.105 where: short stacking energy: -277.733 Base-Backbone interact. energy: 1.367 local terms energy: -311.857596 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -69.528 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -72.513 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1053.365123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.365123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.765123 (E_RNA) where: Base-Base interactions energy: -617.476 where: short stacking energy: -250.687 Base-Backbone interact. energy: -1.348 local terms energy: -286.941172 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -64.967 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -65.185 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -955.747971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.747971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.147971 (E_RNA) where: Base-Base interactions energy: -536.657 where: short stacking energy: -221.862 Base-Backbone interact. energy: -1.404 local terms energy: -270.086880 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -65.011 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -49.471 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -910.576559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.576559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.176559 (E_RNA) where: Base-Base interactions energy: -515.302 where: short stacking energy: -208.244 Base-Backbone interact. energy: 2.535 local terms energy: -248.409741 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -47.936 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: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -897.242421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.242421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.842421 (E_RNA) where: Base-Base interactions energy: -492.841 where: short stacking energy: -209.697 Base-Backbone interact. energy: 0.078 local terms energy: -255.080011 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -36.729 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: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -895.595723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.595723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.195723 (E_RNA) where: Base-Base interactions energy: -510.174 where: short stacking energy: -219.364 Base-Backbone interact. energy: 1.194 local terms energy: -246.214997 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -50.619 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: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1367.017668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.017668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.817668 (E_RNA) where: Base-Base interactions energy: -853.862 where: short stacking energy: -369.614 Base-Backbone interact. energy: -2.248 local terms energy: -359.708015 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -78.742 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -103.425 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1357.545089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.545089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.345089 (E_RNA) where: Base-Base interactions energy: -843.056 where: short stacking energy: -355.659 Base-Backbone interact. energy: 1.998 local terms energy: -365.287107 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -71.031 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -109.139 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1313.657991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.657991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.457991 (E_RNA) where: Base-Base interactions energy: -783.520 where: short stacking energy: -353.345 Base-Backbone interact. energy: -2.181 local terms energy: -376.756814 where: bonds (distance) C4'-P energy: -69.295 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -115.256 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: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1215.074648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.074648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.874648 (E_RNA) where: Base-Base interactions energy: -712.423 where: short stacking energy: -309.762 Base-Backbone interact. energy: -2.864 local terms energy: -348.587513 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -70.433 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -96.928 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: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1120.222285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.222285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.422285 (E_RNA) where: Base-Base interactions energy: -638.128 where: short stacking energy: -279.715 Base-Backbone interact. energy: -0.381 local terms energy: -335.913095 where: bonds (distance) C4'-P energy: -67.399 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -79.044 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1048.790832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.790832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.790832 (E_RNA) where: Base-Base interactions energy: -595.381 where: short stacking energy: -237.164 Base-Backbone interact. energy: 0.066 local terms energy: -309.475997 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -56.273 tors. eta vs tors. theta energy: -69.757 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -938.682423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.682423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.282423 (E_RNA) where: Base-Base interactions energy: -501.981 where: short stacking energy: -235.870 Base-Backbone interact. energy: -0.794 local terms energy: -286.507559 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -58.572 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -881.219159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.219159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.619159 (E_RNA) where: Base-Base interactions energy: -474.760 where: short stacking energy: -201.943 Base-Backbone interact. energy: -1.228 local terms energy: -257.631188 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -45.156 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: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -879.433154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.433154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.633154 (E_RNA) where: Base-Base interactions energy: -474.669 where: short stacking energy: -200.837 Base-Backbone interact. energy: -0.512 local terms energy: -258.452152 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -46.040 tors. eta vs tors. theta energy: -44.676 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: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -864.665521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.665521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.265521 (E_RNA) where: Base-Base interactions energy: -483.947 where: short stacking energy: -187.667 Base-Backbone interact. energy: 3.110 local terms energy: -234.428965 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -42.184 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: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1361.177534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.177534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.977534 (E_RNA) where: Base-Base interactions energy: -840.522 where: short stacking energy: -342.323 Base-Backbone interact. energy: -0.805 local terms energy: -368.650165 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -66.658 flat angles C4'-P-C4' energy: -81.165 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -105.370 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: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1356.810773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.810773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.010773 (E_RNA) where: Base-Base interactions energy: -836.350 where: short stacking energy: -366.081 Base-Backbone interact. energy: -0.211 local terms energy: -374.450267 where: bonds (distance) C4'-P energy: -64.225 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -53.418 tors. eta vs tors. theta energy: -109.356 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: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1315.906579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.906579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.106579 (E_RNA) where: Base-Base interactions energy: -799.820 where: short stacking energy: -336.205 Base-Backbone interact. energy: -0.046 local terms energy: -370.240276 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -74.661 flat angles C4'-P-C4' energy: -74.565 flat angles P-C4'-P energy: -62.175 tors. eta vs tors. theta energy: -104.755 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1135.483075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.483075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.883075 (E_RNA) where: Base-Base interactions energy: -657.509 where: short stacking energy: -292.437 Base-Backbone interact. energy: -0.489 local terms energy: -329.884891 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -66.311 flat angles C4'-P-C4' energy: -69.698 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -85.355 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: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1158.353626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.353626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.753626 (E_RNA) where: Base-Base interactions energy: -677.991 where: short stacking energy: -300.468 Base-Backbone interact. energy: -0.301 local terms energy: -332.461428 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -75.245 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -95.978 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: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1084.568361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.568361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.968361 (E_RNA) where: Base-Base interactions energy: -633.935 where: short stacking energy: -285.695 Base-Backbone interact. energy: -1.274 local terms energy: -301.759047 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -65.782 flat angles C4'-P-C4' energy: -70.472 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -66.403 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -978.401219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.401219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.601219 (E_RNA) where: Base-Base interactions energy: -544.809 where: short stacking energy: -258.108 Base-Backbone interact. energy: -2.170 local terms energy: -285.622121 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -65.440 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -930.234434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.234434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.434434 (E_RNA) where: Base-Base interactions energy: -527.484 where: short stacking energy: -214.176 Base-Backbone interact. energy: 0.706 local terms energy: -257.657022 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -52.882 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: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -864.786283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.786283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.786283 (E_RNA) where: Base-Base interactions energy: -489.390 where: short stacking energy: -201.645 Base-Backbone interact. energy: -0.566 local terms energy: -230.829598 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -44.602 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -858.626787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.626787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.026787 (E_RNA) where: Base-Base interactions energy: -474.988 where: short stacking energy: -188.902 Base-Backbone interact. energy: 1.933 local terms energy: -237.972473 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -35.152 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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1358.294391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.294391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.894391 (E_RNA) where: Base-Base interactions energy: -834.802 where: short stacking energy: -345.030 Base-Backbone interact. energy: -1.401 local terms energy: -372.692160 where: bonds (distance) C4'-P energy: -70.281 bonds (distance) P-C4' energy: -67.822 flat angles C4'-P-C4' energy: -83.771 flat angles P-C4'-P energy: -51.543 tors. eta vs tors. theta energy: -99.276 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: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1351.598257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.598257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.798257 (E_RNA) where: Base-Base interactions energy: -842.569 where: short stacking energy: -357.066 Base-Backbone interact. energy: -0.143 local terms energy: -363.085391 where: bonds (distance) C4'-P energy: -65.033 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -74.014 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -102.553 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: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1311.142117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.142117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.342117 (E_RNA) where: Base-Base interactions energy: -801.111 where: short stacking energy: -332.607 Base-Backbone interact. energy: -1.173 local terms energy: -363.057746 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -108.833 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1158.103312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.103312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.903312 (E_RNA) where: Base-Base interactions energy: -668.448 where: short stacking energy: -304.045 Base-Backbone interact. energy: -0.627 local terms energy: -337.828334 where: bonds (distance) C4'-P energy: -61.423 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -78.199 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -88.394 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1146.573717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.573717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.173717 (E_RNA) where: Base-Base interactions energy: -684.490 where: short stacking energy: -309.853 Base-Backbone interact. energy: 1.416 local terms energy: -314.100522 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -87.079 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1079.253747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.253747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.653747 (E_RNA) where: Base-Base interactions energy: -614.431 where: short stacking energy: -275.648 Base-Backbone interact. energy: 0.296 local terms energy: -317.518810 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -74.770 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -67.353 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: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -956.633161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.633161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.433161 (E_RNA) where: Base-Base interactions energy: -518.012 where: short stacking energy: -232.133 Base-Backbone interact. energy: -1.687 local terms energy: -285.733714 where: bonds (distance) C4'-P energy: -65.665 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -57.066 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: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -898.380523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.380523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.580523 (E_RNA) where: Base-Base interactions energy: -504.836 where: short stacking energy: -218.071 Base-Backbone interact. energy: 1.570 local terms energy: -249.314036 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -65.966 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -42.724 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -916.890610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.890610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.690610 (E_RNA) where: Base-Base interactions energy: -495.039 where: short stacking energy: -212.636 Base-Backbone interact. energy: -1.787 local terms energy: -268.864631 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -62.519 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -876.169439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.169439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.369439 (E_RNA) where: Base-Base interactions energy: -480.205 where: short stacking energy: -217.658 Base-Backbone interact. energy: 0.667 local terms energy: -250.832277 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -58.341 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1322.092120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.092120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.692120 (E_RNA) where: Base-Base interactions energy: -812.830 where: short stacking energy: -326.115 Base-Backbone interact. energy: -0.694 local terms energy: -359.168208 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -77.803 flat angles P-C4'-P energy: -48.676 tors. eta vs tors. theta energy: -101.978 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1341.034622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.034622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.634622 (E_RNA) where: Base-Base interactions energy: -817.908 where: short stacking energy: -338.167 Base-Backbone interact. energy: -1.358 local terms energy: -372.367731 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -73.659 flat angles C4'-P-C4' energy: -69.411 flat angles P-C4'-P energy: -58.500 tors. eta vs tors. theta energy: -110.354 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1338.697092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.697092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.497092 (E_RNA) where: Base-Base interactions energy: -834.397 where: short stacking energy: -346.223 Base-Backbone interact. energy: -2.182 local terms energy: -350.918651 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -109.401 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1129.793129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.793129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.593129 (E_RNA) where: Base-Base interactions energy: -656.627 where: short stacking energy: -296.345 Base-Backbone interact. energy: -1.097 local terms energy: -320.868293 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -71.132 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -83.189 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: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1144.487718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.487718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.287718 (E_RNA) where: Base-Base interactions energy: -682.801 where: short stacking energy: -279.524 Base-Backbone interact. energy: -1.307 local terms energy: -309.180026 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -80.045 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: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1049.527315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.527315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.927315 (E_RNA) where: Base-Base interactions energy: -617.376 where: short stacking energy: -258.823 Base-Backbone interact. energy: -0.664 local terms energy: -283.887193 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -55.729 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: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -992.229492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.229492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.829492 (E_RNA) where: Base-Base interactions energy: -534.849 where: short stacking energy: -245.930 Base-Backbone interact. energy: 0.629 local terms energy: -308.609572 where: bonds (distance) C4'-P energy: -69.659 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -68.512 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: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -883.521597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.521597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.121597 (E_RNA) where: Base-Base interactions energy: -466.038 where: short stacking energy: -204.368 Base-Backbone interact. energy: 0.598 local terms energy: -268.681801 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -52.447 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: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -888.679000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.679000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.479000 (E_RNA) where: Base-Base interactions energy: -489.649 where: short stacking energy: -197.543 Base-Backbone interact. energy: 1.049 local terms energy: -248.879588 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -42.273 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: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -870.918862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.918862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.918862 (E_RNA) where: Base-Base interactions energy: -464.661 where: short stacking energy: -200.445 Base-Backbone interact. energy: -1.074 local terms energy: -261.184360 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -62.348 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -45.129 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: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1370.502367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.502367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.302367 (E_RNA) where: Base-Base interactions energy: -846.825 where: short stacking energy: -342.144 Base-Backbone interact. energy: -2.921 local terms energy: -369.556682 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -63.392 flat angles C4'-P-C4' energy: -76.117 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -106.421 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: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1296.011268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.011268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.811268 (E_RNA) where: Base-Base interactions energy: -792.117 where: short stacking energy: -316.146 Base-Backbone interact. energy: -0.770 local terms energy: -351.923998 where: bonds (distance) C4'-P energy: -64.994 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -79.627 flat angles P-C4'-P energy: -52.869 tors. eta vs tors. theta energy: -92.013 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: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1321.275677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.275677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.075677 (E_RNA) where: Base-Base interactions energy: -823.475 where: short stacking energy: -347.082 Base-Backbone interact. energy: -0.638 local terms energy: -345.962941 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -68.741 flat angles P-C4'-P energy: -57.838 tors. eta vs tors. theta energy: -91.768 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1122.823998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.823998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.423998 (E_RNA) where: Base-Base interactions energy: -639.992 where: short stacking energy: -280.407 Base-Backbone interact. energy: 2.706 local terms energy: -336.137871 where: bonds (distance) C4'-P energy: -64.831 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -71.065 flat angles P-C4'-P energy: -61.360 tors. eta vs tors. theta energy: -68.953 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1156.667465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.667465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.467465 (E_RNA) where: Base-Base interactions energy: -682.817 where: short stacking energy: -286.296 Base-Backbone interact. energy: -1.190 local terms energy: -321.461365 where: bonds (distance) C4'-P energy: -58.725 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -69.937 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -78.406 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1046.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.013308 (E_RNA) where: Base-Base interactions energy: -598.393 where: short stacking energy: -263.823 Base-Backbone interact. energy: -0.027 local terms energy: -296.593196 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -70.540 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -999.565263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.565263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.965263 (E_RNA) where: Base-Base interactions energy: -562.531 where: short stacking energy: -253.453 Base-Backbone interact. energy: -1.941 local terms energy: -287.493666 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -55.196 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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -918.763310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.763310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.363310 (E_RNA) where: Base-Base interactions energy: -501.340 where: short stacking energy: -223.042 Base-Backbone interact. energy: -1.580 local terms energy: -266.442783 where: bonds (distance) C4'-P energy: -61.411 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -56.738 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: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -896.304481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.304481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.304481 (E_RNA) where: Base-Base interactions energy: -497.450 where: short stacking energy: -204.141 Base-Backbone interact. energy: -0.786 local terms energy: -254.068146 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -52.256 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -873.236356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.236356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.636356 (E_RNA) where: Base-Base interactions energy: -468.291 where: short stacking energy: -189.793 Base-Backbone interact. energy: -0.309 local terms energy: -257.037026 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -45.049 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1369.570951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.570951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.370951 (E_RNA) where: Base-Base interactions energy: -842.260 where: short stacking energy: -354.179 Base-Backbone interact. energy: -2.147 local terms energy: -373.963810 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -70.534 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -104.127 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1334.915945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.915945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.515945 (E_RNA) where: Base-Base interactions energy: -822.993 where: short stacking energy: -337.157 Base-Backbone interact. energy: -1.509 local terms energy: -361.014600 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -100.370 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: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1260.168366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.168366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.768366 (E_RNA) where: Base-Base interactions energy: -771.373 where: short stacking energy: -320.780 Base-Backbone interact. energy: -2.069 local terms energy: -337.326155 where: bonds (distance) C4'-P energy: -63.493 bonds (distance) P-C4' energy: -62.564 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -97.463 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: 451 Temperature: 1.050000 Total energy: -1202.484765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.484765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.084765 (E_RNA) where: Base-Base interactions energy: -719.547 where: short stacking energy: -290.391 Base-Backbone interact. energy: -0.683 local terms energy: -332.854655 where: bonds (distance) C4'-P energy: -67.514 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -74.048 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -83.728 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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1121.970137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.970137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.570137 (E_RNA) where: Base-Base interactions energy: -643.853 where: short stacking energy: -293.931 Base-Backbone interact. energy: 2.886 local terms energy: -331.603091 where: bonds (distance) C4'-P energy: -67.596 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -84.846 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: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1084.569672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.569672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.569672 (E_RNA) where: Base-Base interactions energy: -634.059 where: short stacking energy: -252.321 Base-Backbone interact. energy: 0.932 local terms energy: -307.442293 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -66.001 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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -966.968684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.968684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.568684 (E_RNA) where: Base-Base interactions energy: -535.121 where: short stacking energy: -242.029 Base-Backbone interact. energy: 1.240 local terms energy: -283.687413 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -56.187 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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -933.720590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.720590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.120590 (E_RNA) where: Base-Base interactions energy: -486.880 where: short stacking energy: -224.970 Base-Backbone interact. energy: -3.082 local terms energy: -296.157897 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -69.534 flat angles C4'-P-C4' energy: -68.049 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -53.939 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: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -899.212159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.212159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.212159 (E_RNA) where: Base-Base interactions energy: -482.181 where: short stacking energy: -202.688 Base-Backbone interact. energy: -1.103 local terms energy: -271.928384 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -56.765 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -862.448871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.448871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.048871 (E_RNA) where: Base-Base interactions energy: -472.382 where: short stacking energy: -205.717 Base-Backbone interact. energy: 2.222 local terms energy: -242.889374 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -33.803 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: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1363.124056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.124056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.724056 (E_RNA) where: Base-Base interactions energy: -842.685 where: short stacking energy: -350.417 Base-Backbone interact. energy: -1.906 local terms energy: -369.132454 where: bonds (distance) C4'-P energy: -64.635 bonds (distance) P-C4' energy: -76.484 flat angles C4'-P-C4' energy: -78.675 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -100.240 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: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1363.004843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.004843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.804843 (E_RNA) where: Base-Base interactions energy: -841.227 where: short stacking energy: -358.263 Base-Backbone interact. energy: 2.834 local terms energy: -373.411809 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -70.372 flat angles C4'-P-C4' energy: -78.490 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -107.131 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: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1271.409809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.409809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.209809 (E_RNA) where: Base-Base interactions energy: -769.647 where: short stacking energy: -326.415 Base-Backbone interact. energy: -0.683 local terms energy: -349.879328 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -94.019 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1210.323907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.323907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.523907 (E_RNA) where: Base-Base interactions energy: -728.047 where: short stacking energy: -318.889 Base-Backbone interact. energy: -0.806 local terms energy: -335.670588 where: bonds (distance) C4'-P energy: -71.530 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -97.651 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: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1088.431760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.431760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.631760 (E_RNA) where: Base-Base interactions energy: -649.450 where: short stacking energy: -288.280 Base-Backbone interact. energy: 0.223 local terms energy: -293.404322 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -64.813 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -70.818 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1062.205006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.205006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.005006 (E_RNA) where: Base-Base interactions energy: -612.485 where: short stacking energy: -246.674 Base-Backbone interact. energy: 2.620 local terms energy: -301.140859 where: bonds (distance) C4'-P energy: -71.283 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -67.618 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -63.427 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1008.427177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.427177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.227177 (E_RNA) where: Base-Base interactions energy: -579.302 where: short stacking energy: -263.638 Base-Backbone interact. energy: -1.025 local terms energy: -285.900012 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -66.516 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -956.482691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.482691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.882691 (E_RNA) where: Base-Base interactions energy: -539.971 where: short stacking energy: -236.177 Base-Backbone interact. energy: -0.848 local terms energy: -268.063906 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -55.907 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -888.065129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.065129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.865129 (E_RNA) where: Base-Base interactions energy: -453.157 where: short stacking energy: -198.850 Base-Backbone interact. energy: 0.599 local terms energy: -293.306364 where: bonds (distance) C4'-P energy: -65.795 bonds (distance) P-C4' energy: -69.070 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -59.696 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -869.841521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.841521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.041521 (E_RNA) where: Base-Base interactions energy: -487.395 where: short stacking energy: -197.313 Base-Backbone interact. energy: -1.363 local terms energy: -235.283762 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.861 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: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1364.375558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.375558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.175558 (E_RNA) where: Base-Base interactions energy: -835.554 where: short stacking energy: -347.172 Base-Backbone interact. energy: -1.048 local terms energy: -376.573487 where: bonds (distance) C4'-P energy: -72.751 bonds (distance) P-C4' energy: -67.954 flat angles C4'-P-C4' energy: -80.327 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -103.043 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1360.700300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.700300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.500300 (E_RNA) where: Base-Base interactions energy: -849.205 where: short stacking energy: -344.535 Base-Backbone interact. energy: 0.439 local terms energy: -360.735190 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -108.452 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1284.793502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.793502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.393502 (E_RNA) where: Base-Base interactions energy: -762.064 where: short stacking energy: -312.119 Base-Backbone interact. energy: -1.688 local terms energy: -371.641875 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -71.145 flat angles C4'-P-C4' energy: -80.563 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -92.584 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: 453 Temperature: 1.050000 Total energy: -1231.658514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.658514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.058514 (E_RNA) where: Base-Base interactions energy: -731.778 where: short stacking energy: -308.129 Base-Backbone interact. energy: 0.373 local terms energy: -352.653878 where: bonds (distance) C4'-P energy: -71.856 bonds (distance) P-C4' energy: -70.011 flat angles C4'-P-C4' energy: -70.837 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -93.985 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1134.785286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.785286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.385286 (E_RNA) where: Base-Base interactions energy: -648.160 where: short stacking energy: -280.323 Base-Backbone interact. energy: -0.876 local terms energy: -336.349246 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -75.567 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -81.881 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: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1029.585924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.585924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.185924 (E_RNA) where: Base-Base interactions energy: -550.720 where: short stacking energy: -265.473 Base-Backbone interact. energy: -0.486 local terms energy: -328.980541 where: bonds (distance) C4'-P energy: -72.724 bonds (distance) P-C4' energy: -68.551 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -80.526 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -966.792954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.792954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.592954 (E_RNA) where: Base-Base interactions energy: -546.029 where: short stacking energy: -217.606 Base-Backbone interact. energy: -0.730 local terms energy: -268.833402 where: bonds (distance) C4'-P energy: -64.205 bonds (distance) P-C4' energy: -63.121 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -49.614 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -969.001869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.001869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.401869 (E_RNA) where: Base-Base interactions energy: -542.249 where: short stacking energy: -240.293 Base-Backbone interact. energy: -1.467 local terms energy: -277.685913 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -61.299 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: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -857.021256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.021256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.621256 (E_RNA) where: Base-Base interactions energy: -458.856 where: short stacking energy: -208.642 Base-Backbone interact. energy: -1.368 local terms energy: -256.396637 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -64.225 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -47.074 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: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -878.407454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.407454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.007454 (E_RNA) where: Base-Base interactions energy: -478.186 where: short stacking energy: -209.851 Base-Backbone interact. energy: -0.689 local terms energy: -250.133358 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -53.962 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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1411.064182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.064182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.664182 (E_RNA) where: Base-Base interactions energy: -881.712 where: short stacking energy: -376.850 Base-Backbone interact. energy: -0.845 local terms energy: -379.107767 where: bonds (distance) C4'-P energy: -67.281 bonds (distance) P-C4' energy: -70.776 flat angles C4'-P-C4' energy: -74.278 flat angles P-C4'-P energy: -57.918 tors. eta vs tors. theta energy: -108.855 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1355.309451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.309451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.109451 (E_RNA) where: Base-Base interactions energy: -845.302 where: short stacking energy: -365.945 Base-Backbone interact. energy: 0.312 local terms energy: -359.119595 where: bonds (distance) C4'-P energy: -61.914 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -74.668 flat angles P-C4'-P energy: -53.330 tors. eta vs tors. theta energy: -106.292 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: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1261.222558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.222558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.822558 (E_RNA) where: Base-Base interactions energy: -770.458 where: short stacking energy: -325.039 Base-Backbone interact. energy: -0.912 local terms energy: -340.453458 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -71.906 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -89.654 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1239.647654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.647654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.247654 (E_RNA) where: Base-Base interactions energy: -736.331 where: short stacking energy: -310.172 Base-Backbone interact. energy: -1.297 local terms energy: -352.620077 where: bonds (distance) C4'-P energy: -67.499 bonds (distance) P-C4' energy: -72.041 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -92.095 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1144.806249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.806249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.206249 (E_RNA) where: Base-Base interactions energy: -683.649 where: short stacking energy: -286.446 Base-Backbone interact. energy: -1.108 local terms energy: -312.449181 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -80.162 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: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1027.974164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.974164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.374164 (E_RNA) where: Base-Base interactions energy: -574.440 where: short stacking energy: -265.867 Base-Backbone interact. energy: 0.351 local terms energy: -306.284945 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -75.149 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: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1001.903437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.903437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.503437 (E_RNA) where: Base-Base interactions energy: -563.515 where: short stacking energy: -252.164 Base-Backbone interact. energy: -0.348 local terms energy: -288.641060 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -71.150 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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -980.163682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.163682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.763682 (E_RNA) where: Base-Base interactions energy: -581.507 where: short stacking energy: -238.316 Base-Backbone interact. energy: 1.367 local terms energy: -250.623227 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -60.204 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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -885.345209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.345209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.945209 (E_RNA) where: Base-Base interactions energy: -484.761 where: short stacking energy: -211.566 Base-Backbone interact. energy: -1.999 local terms energy: -249.185679 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.269 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -867.015074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.015074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.615074 (E_RNA) where: Base-Base interactions energy: -487.594 where: short stacking energy: -219.582 Base-Backbone interact. energy: 4.679 local terms energy: -234.699324 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -43.455 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: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1395.324758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.324758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.124758 (E_RNA) where: Base-Base interactions energy: -873.664 where: short stacking energy: -356.381 Base-Backbone interact. energy: 0.033 local terms energy: -370.493739 where: bonds (distance) C4'-P energy: -78.528 bonds (distance) P-C4' energy: -71.039 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -104.671 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: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1342.883958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.883958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.683958 (E_RNA) where: Base-Base interactions energy: -814.260 where: short stacking energy: -334.058 Base-Backbone interact. energy: -0.423 local terms energy: -377.001140 where: bonds (distance) C4'-P energy: -72.426 bonds (distance) P-C4' energy: -70.668 flat angles C4'-P-C4' energy: -74.490 flat angles P-C4'-P energy: -59.263 tors. eta vs tors. theta energy: -100.155 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1270.747992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.747992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.547992 (E_RNA) where: Base-Base interactions energy: -770.843 where: short stacking energy: -346.597 Base-Backbone interact. energy: -1.704 local terms energy: -356.000899 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -107.404 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1239.051988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.051988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.851988 (E_RNA) where: Base-Base interactions energy: -739.356 where: short stacking energy: -318.907 Base-Backbone interact. energy: -0.576 local terms energy: -347.920689 where: bonds (distance) C4'-P energy: -67.386 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -79.087 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -90.219 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1132.515966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.515966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.915966 (E_RNA) where: Base-Base interactions energy: -683.630 where: short stacking energy: -300.538 Base-Backbone interact. energy: -0.937 local terms energy: -300.348288 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -81.681 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: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1016.982277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.982277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.382277 (E_RNA) where: Base-Base interactions energy: -567.416 where: short stacking energy: -254.271 Base-Backbone interact. energy: -1.250 local terms energy: -300.716665 where: bonds (distance) C4'-P energy: -63.660 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -70.561 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -65.740 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -981.322292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.322292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.322292 (E_RNA) where: Base-Base interactions energy: -550.948 where: short stacking energy: -261.188 Base-Backbone interact. energy: 0.027 local terms energy: -286.402246 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -77.656 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1007.065136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.065136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.665136 (E_RNA) where: Base-Base interactions energy: -575.779 where: short stacking energy: -241.278 Base-Backbone interact. energy: 0.357 local terms energy: -282.242498 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -62.912 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -59.628 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -908.534158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.534158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.334158 (E_RNA) where: Base-Base interactions energy: -489.843 where: short stacking energy: -212.541 Base-Backbone interact. energy: 0.098 local terms energy: -267.588679 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -69.004 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -48.799 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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -880.933134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.933134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.333134 (E_RNA) where: Base-Base interactions energy: -483.826 where: short stacking energy: -202.422 Base-Backbone interact. energy: -0.192 local terms energy: -249.315581 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -39.356 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: 456 Temperature: 0.900000 Total energy: -1399.410475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.410475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.010475 (E_RNA) where: Base-Base interactions energy: -869.856 where: short stacking energy: -366.497 Base-Backbone interact. energy: -1.148 local terms energy: -379.006411 where: bonds (distance) C4'-P energy: -71.539 bonds (distance) P-C4' energy: -73.319 flat angles C4'-P-C4' energy: -78.060 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -107.356 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1354.845400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.845400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.245400 (E_RNA) where: Base-Base interactions energy: -833.923 where: short stacking energy: -362.830 Base-Backbone interact. energy: -1.771 local terms energy: -371.550872 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -77.592 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -112.698 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: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1253.491929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.491929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.291929 (E_RNA) where: Base-Base interactions energy: -751.866 where: short stacking energy: -314.825 Base-Backbone interact. energy: -0.758 local terms energy: -349.667018 where: bonds (distance) C4'-P energy: -66.705 bonds (distance) P-C4' energy: -68.897 flat angles C4'-P-C4' energy: -72.667 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -94.953 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1238.702780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.702780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.902780 (E_RNA) where: Base-Base interactions energy: -761.143 where: short stacking energy: -324.093 Base-Backbone interact. energy: -1.296 local terms energy: -330.462870 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -71.280 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -101.341 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1128.565067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.565067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.565067 (E_RNA) where: Base-Base interactions energy: -666.070 where: short stacking energy: -271.243 Base-Backbone interact. energy: 1.227 local terms energy: -319.721741 where: bonds (distance) C4'-P energy: -62.915 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -69.755 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -84.123 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: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1037.965116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.965116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.365116 (E_RNA) where: Base-Base interactions energy: -584.240 where: short stacking energy: -255.445 Base-Backbone interact. energy: -2.265 local terms energy: -303.860853 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -64.170 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -66.571 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -989.736494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.736494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.136494 (E_RNA) where: Base-Base interactions energy: -552.929 where: short stacking energy: -248.059 Base-Backbone interact. energy: 2.595 local terms energy: -291.802123 where: bonds (distance) C4'-P energy: -61.832 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -69.289 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: 456 Temperature: 1.250000 Total energy: -985.565001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.565001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.965001 (E_RNA) where: Base-Base interactions energy: -567.453 where: short stacking energy: -227.987 Base-Backbone interact. energy: -1.491 local terms energy: -269.020158 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -70.906 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -51.653 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: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -861.729073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.729073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.529073 (E_RNA) where: Base-Base interactions energy: -460.544 where: short stacking energy: -197.081 Base-Backbone interact. energy: -0.650 local terms energy: -258.334963 where: bonds (distance) C4'-P energy: -60.050 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -69.127 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -44.659 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -845.545643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.545643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.345642 (E_RNA) where: Base-Base interactions energy: -460.114 where: short stacking energy: -215.344 Base-Backbone interact. energy: 0.987 local terms energy: -244.218308 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -38.536 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: 457 Temperature: 0.900000 Total energy: -1400.072390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.072390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.672390 (E_RNA) where: Base-Base interactions energy: -875.400 where: short stacking energy: -359.269 Base-Backbone interact. energy: -2.215 local terms energy: -373.057008 where: bonds (distance) C4'-P energy: -74.118 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -73.532 flat angles P-C4'-P energy: -47.552 tors. eta vs tors. theta energy: -107.324 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: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1383.862459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.862459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.462459 (E_RNA) where: Base-Base interactions energy: -856.723 where: short stacking energy: -355.597 Base-Backbone interact. energy: -2.192 local terms energy: -375.547501 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -53.713 tors. eta vs tors. theta energy: -113.265 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: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1260.132290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.132290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.532290 (E_RNA) where: Base-Base interactions energy: -748.010 where: short stacking energy: -332.988 Base-Backbone interact. energy: -0.667 local terms energy: -363.855180 where: bonds (distance) C4'-P energy: -67.673 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -74.342 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -96.511 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: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1243.622728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.622728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.222728 (E_RNA) where: Base-Base interactions energy: -754.185 where: short stacking energy: -319.016 Base-Backbone interact. energy: -1.385 local terms energy: -338.652894 where: bonds (distance) C4'-P energy: -64.513 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -92.582 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1151.557660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.557660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.957660 (E_RNA) where: Base-Base interactions energy: -682.785 where: short stacking energy: -288.839 Base-Backbone interact. energy: 0.969 local terms energy: -322.141120 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -69.329 flat angles P-C4'-P energy: -49.847 tors. eta vs tors. theta energy: -84.234 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: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -989.351641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.351641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.151641 (E_RNA) where: Base-Base interactions energy: -529.399 where: short stacking energy: -240.999 Base-Backbone interact. energy: 1.201 local terms energy: -309.953676 where: bonds (distance) C4'-P energy: -66.216 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -60.327 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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -961.733069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.733069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.933069 (E_RNA) where: Base-Base interactions energy: -533.329 where: short stacking energy: -237.173 Base-Backbone interact. energy: 0.733 local terms energy: -283.337342 where: bonds (distance) C4'-P energy: -65.205 bonds (distance) P-C4' energy: -61.702 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -58.030 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: 457 Temperature: 1.250000 Total energy: -1010.548461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.548461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.948461 (E_RNA) where: Base-Base interactions energy: -589.890 where: short stacking energy: -267.023 Base-Backbone interact. energy: -0.679 local terms energy: -272.379696 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -71.780 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: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -870.100488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.100488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.500488 (E_RNA) where: Base-Base interactions energy: -480.012 where: short stacking energy: -211.459 Base-Backbone interact. energy: -0.715 local terms energy: -241.774042 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -43.578 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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -854.156857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.156857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.356857 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -175.378 Base-Backbone interact. energy: -1.152 local terms energy: -264.959069 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -45.582 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1399.320162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.320162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.920162 (E_RNA) where: Base-Base interactions energy: -879.330 where: short stacking energy: -380.543 Base-Backbone interact. energy: -1.904 local terms energy: -368.686106 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -83.591 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -113.961 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: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1365.995178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.995178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.595178 (E_RNA) where: Base-Base interactions energy: -854.571 where: short stacking energy: -352.722 Base-Backbone interact. energy: -0.494 local terms energy: -361.530428 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -70.884 flat angles P-C4'-P energy: -57.306 tors. eta vs tors. theta energy: -105.625 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: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1250.922166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.922166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.322166 (E_RNA) where: Base-Base interactions energy: -746.233 where: short stacking energy: -325.589 Base-Backbone interact. energy: 1.923 local terms energy: -359.011516 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -77.917 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -56.549 tors. eta vs tors. theta energy: -91.810 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1229.490473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.490473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.090473 (E_RNA) where: Base-Base interactions energy: -719.227 where: short stacking energy: -321.593 Base-Backbone interact. energy: -2.649 local terms energy: -358.213809 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -72.974 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -94.699 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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1114.379434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.379434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.179434 (E_RNA) where: Base-Base interactions energy: -626.612 where: short stacking energy: -264.092 Base-Backbone interact. energy: -1.126 local terms energy: -335.441826 where: bonds (distance) C4'-P energy: -61.766 bonds (distance) P-C4' energy: -71.918 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -50.191 tors. eta vs tors. theta energy: -80.428 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1033.371895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.371895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.971895 (E_RNA) where: Base-Base interactions energy: -589.060 where: short stacking energy: -268.087 Base-Backbone interact. energy: -1.857 local terms energy: -293.054506 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -68.270 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -72.202 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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1013.877574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.877574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.277574 (E_RNA) where: Base-Base interactions energy: -576.981 where: short stacking energy: -271.158 Base-Backbone interact. energy: -2.170 local terms energy: -287.126952 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -67.412 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: 458 Temperature: 1.250000 Total energy: -970.565794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.565794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.365794 (E_RNA) where: Base-Base interactions energy: -536.739 where: short stacking energy: -240.557 Base-Backbone interact. energy: -0.392 local terms energy: -282.234361 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -53.504 tors. eta vs tors. theta energy: -65.635 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: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -910.054951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.054951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.454951 (E_RNA) where: Base-Base interactions energy: -496.307 where: short stacking energy: -213.879 Base-Backbone interact. energy: 0.180 local terms energy: -266.328160 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -56.391 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -886.150337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.150337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.350337 (E_RNA) where: Base-Base interactions energy: -466.217 where: short stacking energy: -207.438 Base-Backbone interact. energy: 2.517 local terms energy: -276.650018 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -65.349 flat angles C4'-P-C4' energy: -67.735 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -50.157 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1407.555355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.555355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.355355 (E_RNA) where: Base-Base interactions energy: -878.489 where: short stacking energy: -371.423 Base-Backbone interact. energy: -1.501 local terms energy: -376.365582 where: bonds (distance) C4'-P energy: -71.014 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -55.955 tors. eta vs tors. theta energy: -105.057 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1363.388374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.388374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.588374 (E_RNA) where: Base-Base interactions energy: -830.665 where: short stacking energy: -345.300 Base-Backbone interact. energy: 0.429 local terms energy: -387.353144 where: bonds (distance) C4'-P energy: -65.133 bonds (distance) P-C4' energy: -68.766 flat angles C4'-P-C4' energy: -83.560 flat angles P-C4'-P energy: -61.279 tors. eta vs tors. theta energy: -108.615 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1256.473656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.473656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.273656 (E_RNA) where: Base-Base interactions energy: -761.099 where: short stacking energy: -325.516 Base-Backbone interact. energy: -1.364 local terms energy: -342.810548 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -96.240 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: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1224.048947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.048947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.448947 (E_RNA) where: Base-Base interactions energy: -745.924 where: short stacking energy: -308.416 Base-Backbone interact. energy: 3.444 local terms energy: -333.968850 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -69.286 flat angles C4'-P-C4' energy: -73.853 flat angles P-C4'-P energy: -56.217 tors. eta vs tors. theta energy: -92.110 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: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1140.734444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.734444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.134444 (E_RNA) where: Base-Base interactions energy: -646.386 where: short stacking energy: -290.762 Base-Backbone interact. energy: 4.561 local terms energy: -351.309248 where: bonds (distance) C4'-P energy: -65.787 bonds (distance) P-C4' energy: -70.403 flat angles C4'-P-C4' energy: -76.005 flat angles P-C4'-P energy: -53.052 tors. eta vs tors. theta energy: -86.063 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: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1018.542482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.542482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.942482 (E_RNA) where: Base-Base interactions energy: -558.606 where: short stacking energy: -246.265 Base-Backbone interact. energy: -0.770 local terms energy: -311.566268 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -68.706 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: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -978.707579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.707579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.507579 (E_RNA) where: Base-Base interactions energy: -536.856 where: short stacking energy: -239.176 Base-Backbone interact. energy: -0.653 local terms energy: -289.998789 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -56.434 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: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -991.084274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.084274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.884274 (E_RNA) where: Base-Base interactions energy: -551.257 where: short stacking energy: -243.328 Base-Backbone interact. energy: 2.756 local terms energy: -291.383165 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -66.832 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: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -875.515158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.515158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.915158 (E_RNA) where: Base-Base interactions energy: -490.777 where: short stacking energy: -213.265 Base-Backbone interact. energy: 3.924 local terms energy: -241.062239 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -45.530 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -875.459914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.459914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.059914 (E_RNA) where: Base-Base interactions energy: -483.468 where: short stacking energy: -208.570 Base-Backbone interact. energy: 0.419 local terms energy: -243.011203 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -44.063 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: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1393.852703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.852703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.652703 (E_RNA) where: Base-Base interactions energy: -867.526 where: short stacking energy: -362.198 Base-Backbone interact. energy: -4.140 local terms energy: -370.986335 where: bonds (distance) C4'-P energy: -62.065 bonds (distance) P-C4' energy: -66.413 flat angles C4'-P-C4' energy: -79.658 flat angles P-C4'-P energy: -57.871 tors. eta vs tors. theta energy: -104.979 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: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1361.281144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.281144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.881144 (E_RNA) where: Base-Base interactions energy: -856.916 where: short stacking energy: -358.792 Base-Backbone interact. energy: -1.036 local terms energy: -353.929079 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -56.301 tors. eta vs tors. theta energy: -115.421 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1272.919080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.919080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.119080 (E_RNA) where: Base-Base interactions energy: -766.684 where: short stacking energy: -345.704 Base-Backbone interact. energy: -0.824 local terms energy: -359.611984 where: bonds (distance) C4'-P energy: -67.851 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -52.272 tors. eta vs tors. theta energy: -102.781 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1212.665798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.665798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.265798 (E_RNA) where: Base-Base interactions energy: -714.107 where: short stacking energy: -308.628 Base-Backbone interact. energy: -1.116 local terms energy: -348.043180 where: bonds (distance) C4'-P energy: -74.999 bonds (distance) P-C4' energy: -63.640 flat angles C4'-P-C4' energy: -67.397 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -90.573 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1063.165572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.165572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.765572 (E_RNA) where: Base-Base interactions energy: -594.657 where: short stacking energy: -271.248 Base-Backbone interact. energy: 0.350 local terms energy: -319.458614 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -67.747 flat angles C4'-P-C4' energy: -68.795 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -78.127 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: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1014.284271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.284271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.884271 (E_RNA) where: Base-Base interactions energy: -568.918 where: short stacking energy: -248.267 Base-Backbone interact. energy: -1.056 local terms energy: -294.910395 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -76.133 flat angles C4'-P-C4' energy: -64.718 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -52.776 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -978.643680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.643680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.043680 (E_RNA) where: Base-Base interactions energy: -566.254 where: short stacking energy: -236.477 Base-Backbone interact. energy: 1.487 local terms energy: -266.276535 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -56.509 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: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -938.452656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.452656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.052656 (E_RNA) where: Base-Base interactions energy: -498.987 where: short stacking energy: -217.088 Base-Backbone interact. energy: -1.866 local terms energy: -288.199729 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -58.477 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -868.518372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.518372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.918372 (E_RNA) where: Base-Base interactions energy: -464.459 where: short stacking energy: -194.489 Base-Backbone interact. energy: 1.158 local terms energy: -257.617544 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -49.676 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -870.262957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.262957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.862957 (E_RNA) where: Base-Base interactions energy: -487.568 where: short stacking energy: -205.151 Base-Backbone interact. energy: -0.274 local terms energy: -233.021155 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -46.441 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1424.522079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.522079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.322079 (E_RNA) where: Base-Base interactions energy: -894.732 where: short stacking energy: -377.428 Base-Backbone interact. energy: -1.620 local terms energy: -376.970465 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -73.939 flat angles C4'-P-C4' energy: -84.595 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -106.474 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: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1393.077447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.077447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.877447 (E_RNA) where: Base-Base interactions energy: -851.969 where: short stacking energy: -360.715 Base-Backbone interact. energy: -1.356 local terms energy: -388.552680 where: bonds (distance) C4'-P energy: -67.356 bonds (distance) P-C4' energy: -71.351 flat angles C4'-P-C4' energy: -79.543 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -112.704 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: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1278.176505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.176505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.576505 (E_RNA) where: Base-Base interactions energy: -773.769 where: short stacking energy: -349.132 Base-Backbone interact. energy: -2.048 local terms energy: -354.759024 where: bonds (distance) C4'-P energy: -62.922 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -75.110 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -102.958 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1197.670752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.670752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.070752 (E_RNA) where: Base-Base interactions energy: -726.373 where: short stacking energy: -311.269 Base-Backbone interact. energy: -0.585 local terms energy: -323.113103 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -66.802 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -82.953 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: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1110.572837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.572837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.372837 (E_RNA) where: Base-Base interactions energy: -631.445 where: short stacking energy: -288.359 Base-Backbone interact. energy: -0.449 local terms energy: -327.478843 where: bonds (distance) C4'-P energy: -72.171 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -67.881 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -74.954 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1034.573015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.573015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.173015 (E_RNA) where: Base-Base interactions energy: -589.349 where: short stacking energy: -284.798 Base-Backbone interact. energy: -0.280 local terms energy: -295.543604 where: bonds (distance) C4'-P energy: -68.828 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -79.214 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: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -997.084964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.084964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.084964 (E_RNA) where: Base-Base interactions energy: -557.260 where: short stacking energy: -246.617 Base-Backbone interact. energy: -1.168 local terms energy: -294.656989 where: bonds (distance) C4'-P energy: -62.960 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -59.086 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: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -974.137722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.137722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.737722 (E_RNA) where: Base-Base interactions energy: -534.436 where: short stacking energy: -227.762 Base-Backbone interact. energy: -0.350 local terms energy: -289.952275 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -66.421 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: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -872.234183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.234183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.634183 (E_RNA) where: Base-Base interactions energy: -479.309 where: short stacking energy: -201.707 Base-Backbone interact. energy: 0.242 local terms energy: -245.566743 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -50.088 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -838.901001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.901001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.901001 (E_RNA) where: Base-Base interactions energy: -469.509 where: short stacking energy: -202.577 Base-Backbone interact. energy: -0.120 local terms energy: -225.272203 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -41.520 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: 462 Temperature: 0.900000 Total energy: -1394.074864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.074864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.874864 (E_RNA) where: Base-Base interactions energy: -874.562 where: short stacking energy: -357.881 Base-Backbone interact. energy: -1.071 local terms energy: -367.241459 where: bonds (distance) C4'-P energy: -63.481 bonds (distance) P-C4' energy: -70.076 flat angles C4'-P-C4' energy: -72.635 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -103.065 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1352.709445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.709445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.309445 (E_RNA) where: Base-Base interactions energy: -821.428 where: short stacking energy: -339.394 Base-Backbone interact. energy: 0.279 local terms energy: -382.160331 where: bonds (distance) C4'-P energy: -74.843 bonds (distance) P-C4' energy: -71.136 flat angles C4'-P-C4' energy: -81.391 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -105.756 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1290.875977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.875977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.475977 (E_RNA) where: Base-Base interactions energy: -802.575 where: short stacking energy: -341.118 Base-Backbone interact. energy: -0.992 local terms energy: -337.908636 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -78.370 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -96.847 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: 462 Temperature: 1.050000 Total energy: -1201.640478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.640478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.240478 (E_RNA) where: Base-Base interactions energy: -713.741 where: short stacking energy: -310.665 Base-Backbone interact. energy: -1.729 local terms energy: -336.770142 where: bonds (distance) C4'-P energy: -71.142 bonds (distance) P-C4' energy: -68.917 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -89.102 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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1153.547498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.547498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.147498 (E_RNA) where: Base-Base interactions energy: -693.599 where: short stacking energy: -306.652 Base-Backbone interact. energy: 0.173 local terms energy: -310.721267 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -50.911 tors. eta vs tors. theta energy: -88.938 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1047.270575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.270575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.070575 (E_RNA) where: Base-Base interactions energy: -582.218 where: short stacking energy: -229.980 Base-Backbone interact. energy: -0.889 local terms energy: -312.963119 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -72.694 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -72.858 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -977.650392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.650392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.250392 (E_RNA) where: Base-Base interactions energy: -544.877 where: short stacking energy: -246.315 Base-Backbone interact. energy: 0.030 local terms energy: -283.403853 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -58.279 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: 462 Temperature: 1.250000 Total energy: -955.495469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.495469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.895469 (E_RNA) where: Base-Base interactions energy: -524.470 where: short stacking energy: -241.549 Base-Backbone interact. energy: 4.467 local terms energy: -287.892717 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -75.476 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -61.522 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: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -893.364127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.364127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.964127 (E_RNA) where: Base-Base interactions energy: -458.287 where: short stacking energy: -201.255 Base-Backbone interact. energy: -0.929 local terms energy: -284.748613 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -55.423 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: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -842.339146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.339146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.539146 (E_RNA) where: Base-Base interactions energy: -451.772 where: short stacking energy: -191.030 Base-Backbone interact. energy: 4.985 local terms energy: -258.751736 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -41.430 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1396.287088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.287088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.087088 (E_RNA) where: Base-Base interactions energy: -874.142 where: short stacking energy: -359.985 Base-Backbone interact. energy: 0.745 local terms energy: -371.690669 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -73.374 flat angles C4'-P-C4' energy: -73.275 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -101.684 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: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1375.743398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.743398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.343398 (E_RNA) where: Base-Base interactions energy: -853.055 where: short stacking energy: -343.099 Base-Backbone interact. energy: -2.512 local terms energy: -370.776736 where: bonds (distance) C4'-P energy: -69.521 bonds (distance) P-C4' energy: -72.724 flat angles C4'-P-C4' energy: -73.872 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -109.117 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: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1248.242777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.242777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.442777 (E_RNA) where: Base-Base interactions energy: -748.579 where: short stacking energy: -310.882 Base-Backbone interact. energy: -1.630 local terms energy: -352.234124 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -72.808 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -94.477 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1193.172597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.172597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.972597 (E_RNA) where: Base-Base interactions energy: -702.860 where: short stacking energy: -301.838 Base-Backbone interact. energy: -0.208 local terms energy: -338.905256 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -68.942 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -84.006 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1094.795491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.795491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.395491 (E_RNA) where: Base-Base interactions energy: -627.506 where: short stacking energy: -280.683 Base-Backbone interact. energy: -0.270 local terms energy: -317.618694 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -69.523 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -79.660 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1018.760743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.760743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.360743 (E_RNA) where: Base-Base interactions energy: -566.220 where: short stacking energy: -271.062 Base-Backbone interact. energy: -0.264 local terms energy: -302.876516 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -57.756 flat angles C4'-P-C4' energy: -68.981 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -82.174 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1004.058778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.058778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.458778 (E_RNA) where: Base-Base interactions energy: -561.328 where: short stacking energy: -260.090 Base-Backbone interact. energy: 2.746 local terms energy: -297.877057 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -68.017 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: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -937.402226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.402226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.202226 (E_RNA) where: Base-Base interactions energy: -502.983 where: short stacking energy: -224.009 Base-Backbone interact. energy: -1.022 local terms energy: -282.197950 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -58.196 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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -889.933053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.933053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.533053 (E_RNA) where: Base-Base interactions energy: -480.728 where: short stacking energy: -201.354 Base-Backbone interact. energy: 2.026 local terms energy: -261.830582 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -69.579 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -46.079 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -862.162829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.162829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.962829 (E_RNA) where: Base-Base interactions energy: -462.508 where: short stacking energy: -196.995 Base-Backbone interact. energy: -1.392 local terms energy: -256.062922 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -46.766 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: 464 Temperature: 0.900000 Total energy: -1388.798149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.798149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.398149 (E_RNA) where: Base-Base interactions energy: -861.522 where: short stacking energy: -367.399 Base-Backbone interact. energy: 1.480 local terms energy: -379.355908 where: bonds (distance) C4'-P energy: -72.419 bonds (distance) P-C4' energy: -74.799 flat angles C4'-P-C4' energy: -77.458 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -108.904 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: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1346.766603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.766603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.966603 (E_RNA) where: Base-Base interactions energy: -828.879 where: short stacking energy: -369.361 Base-Backbone interact. energy: -1.246 local terms energy: -370.841665 where: bonds (distance) C4'-P energy: -64.677 bonds (distance) P-C4' energy: -63.126 flat angles C4'-P-C4' energy: -78.857 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -115.734 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: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1235.459646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.459646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.459646 (E_RNA) where: Base-Base interactions energy: -736.992 where: short stacking energy: -313.830 Base-Backbone interact. energy: -0.926 local terms energy: -353.541654 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -77.391 flat angles C4'-P-C4' energy: -77.500 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -92.248 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1198.630461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.630461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.430461 (E_RNA) where: Base-Base interactions energy: -715.847 where: short stacking energy: -292.427 Base-Backbone interact. energy: -1.592 local terms energy: -329.991418 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -75.836 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -83.370 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: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1079.021121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.021121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.621121 (E_RNA) where: Base-Base interactions energy: -624.254 where: short stacking energy: -276.940 Base-Backbone interact. energy: -1.055 local terms energy: -304.311230 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -75.725 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -994.139130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.139130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.739130 (E_RNA) where: Base-Base interactions energy: -553.844 where: short stacking energy: -265.710 Base-Backbone interact. energy: -0.895 local terms energy: -290.000559 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -64.548 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: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1011.985238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.985238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.385238 (E_RNA) where: Base-Base interactions energy: -568.071 where: short stacking energy: -255.782 Base-Backbone interact. energy: -0.932 local terms energy: -295.382412 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -69.345 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -79.134 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -912.459941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.459941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.859941 (E_RNA) where: Base-Base interactions energy: -491.809 where: short stacking energy: -217.431 Base-Backbone interact. energy: 0.084 local terms energy: -273.134146 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -68.296 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -63.366 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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -890.731144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.731144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.931144 (E_RNA) where: Base-Base interactions energy: -476.944 where: short stacking energy: -192.952 Base-Backbone interact. energy: -1.352 local terms energy: -266.635218 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -67.880 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -46.943 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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -867.584963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.584963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.384963 (E_RNA) where: Base-Base interactions energy: -474.386 where: short stacking energy: -195.477 Base-Backbone interact. energy: 3.560 local terms energy: -254.558654 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -43.589 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: 465 Temperature: 0.900000 Total energy: -1374.845734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.845734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.445734 (E_RNA) where: Base-Base interactions energy: -845.387 where: short stacking energy: -357.456 Base-Backbone interact. energy: 3.287 local terms energy: -383.345878 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -72.374 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -105.007 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1361.048305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.048305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.448305 (E_RNA) where: Base-Base interactions energy: -827.850 where: short stacking energy: -362.150 Base-Backbone interact. energy: -1.160 local terms energy: -384.438233 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -59.034 tors. eta vs tors. theta energy: -117.397 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: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1276.815509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.815509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.015509 (E_RNA) where: Base-Base interactions energy: -768.823 where: short stacking energy: -337.331 Base-Backbone interact. energy: -0.703 local terms energy: -361.488887 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -74.486 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -107.060 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: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1243.820128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.820128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.220128 (E_RNA) where: Base-Base interactions energy: -729.158 where: short stacking energy: -332.307 Base-Backbone interact. energy: -1.264 local terms energy: -365.797575 where: bonds (distance) C4'-P energy: -68.316 bonds (distance) P-C4' energy: -73.705 flat angles C4'-P-C4' energy: -82.616 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -97.712 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: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1100.667914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.667914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.467914 (E_RNA) where: Base-Base interactions energy: -625.739 where: short stacking energy: -282.861 Base-Backbone interact. energy: -0.001 local terms energy: -323.727638 where: bonds (distance) C4'-P energy: -67.000 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -45.798 tors. eta vs tors. theta energy: -76.220 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -999.199178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.199178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.599178 (E_RNA) where: Base-Base interactions energy: -553.907 where: short stacking energy: -248.495 Base-Backbone interact. energy: 0.049 local terms energy: -297.741002 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -70.319 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: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -984.996135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.996135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.596135 (E_RNA) where: Base-Base interactions energy: -553.650 where: short stacking energy: -224.920 Base-Backbone interact. energy: 1.327 local terms energy: -283.272583 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -58.079 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: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -910.158679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.158679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.958679 (E_RNA) where: Base-Base interactions energy: -521.150 where: short stacking energy: -236.585 Base-Backbone interact. energy: 1.711 local terms energy: -239.520050 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -53.329 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: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -923.223206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.223206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.423206 (E_RNA) where: Base-Base interactions energy: -518.687 where: short stacking energy: -240.828 Base-Backbone interact. energy: -2.303 local terms energy: -256.432656 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -53.784 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: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -838.487931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.487931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.087931 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -177.610 Base-Backbone interact. energy: -0.129 local terms energy: -254.042863 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -36.320 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: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1390.470661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.470661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.070661 (E_RNA) where: Base-Base interactions energy: -858.533 where: short stacking energy: -383.355 Base-Backbone interact. energy: -1.292 local terms energy: -381.245571 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -78.767 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -116.262 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1371.086323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.086323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.886323 (E_RNA) where: Base-Base interactions energy: -856.856 where: short stacking energy: -362.742 Base-Backbone interact. energy: -1.347 local terms energy: -361.683144 where: bonds (distance) C4'-P energy: -73.182 bonds (distance) P-C4' energy: -70.011 flat angles C4'-P-C4' energy: -72.921 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -101.357 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: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1287.062303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.062303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.462303 (E_RNA) where: Base-Base interactions energy: -788.353 where: short stacking energy: -354.151 Base-Backbone interact. energy: -1.335 local terms energy: -349.774959 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -73.944 flat angles C4'-P-C4' energy: -75.906 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -102.863 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1252.887219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.887219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.887219 (E_RNA) where: Base-Base interactions energy: -778.940 where: short stacking energy: -338.583 Base-Backbone interact. energy: -1.150 local terms energy: -328.797417 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -69.713 flat angles P-C4'-P energy: -53.391 tors. eta vs tors. theta energy: -89.808 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: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1075.589009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.589009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.989009 (E_RNA) where: Base-Base interactions energy: -612.788 where: short stacking energy: -278.761 Base-Backbone interact. energy: -0.443 local terms energy: -314.757702 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -75.252 flat angles C4'-P-C4' energy: -70.335 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -74.845 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1023.133521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.133521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.733521 (E_RNA) where: Base-Base interactions energy: -586.874 where: short stacking energy: -256.786 Base-Backbone interact. energy: -0.633 local terms energy: -286.226710 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -64.761 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -933.866281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.866281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.266281 (E_RNA) where: Base-Base interactions energy: -504.335 where: short stacking energy: -213.542 Base-Backbone interact. energy: 0.660 local terms energy: -282.591635 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -60.334 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -937.203379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.203379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.603379 (E_RNA) where: Base-Base interactions energy: -512.117 where: short stacking energy: -216.359 Base-Backbone interact. energy: -0.294 local terms energy: -277.192779 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -68.810 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -50.719 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: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -866.971492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.971492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.371492 (E_RNA) where: Base-Base interactions energy: -471.120 where: short stacking energy: -200.162 Base-Backbone interact. energy: -1.666 local terms energy: -246.585259 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -63.704 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -28.899 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: 466 Temperature: 1.350000 Total energy: -898.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.484405 (E_RNA) where: Base-Base interactions energy: -497.250 where: short stacking energy: -209.575 Base-Backbone interact. energy: 2.065 local terms energy: -257.300293 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -36.145 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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1393.333501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.333501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.133501 (E_RNA) where: Base-Base interactions energy: -863.961 where: short stacking energy: -383.905 Base-Backbone interact. energy: 6.023 local terms energy: -384.196056 where: bonds (distance) C4'-P energy: -71.535 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -84.395 flat angles P-C4'-P energy: -55.760 tors. eta vs tors. theta energy: -117.317 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: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1379.053011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.053011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.853011 (E_RNA) where: Base-Base interactions energy: -850.829 where: short stacking energy: -363.985 Base-Backbone interact. energy: -0.652 local terms energy: -376.371435 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -81.209 flat angles P-C4'-P energy: -46.296 tors. eta vs tors. theta energy: -110.546 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: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1270.481334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.481334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.281334 (E_RNA) where: Base-Base interactions energy: -769.183 where: short stacking energy: -331.252 Base-Backbone interact. energy: 1.437 local terms energy: -351.535101 where: bonds (distance) C4'-P energy: -65.496 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -79.733 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -99.566 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1232.383374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.383374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.783374 (E_RNA) where: Base-Base interactions energy: -750.966 where: short stacking energy: -319.805 Base-Backbone interact. energy: 0.100 local terms energy: -333.917212 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -63.854 flat angles C4'-P-C4' energy: -77.977 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -88.305 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: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1121.017690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.017690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.617690 (E_RNA) where: Base-Base interactions energy: -652.672 where: short stacking energy: -298.340 Base-Backbone interact. energy: 2.667 local terms energy: -321.613248 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -67.366 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -81.880 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: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -988.931468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.931468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.131468 (E_RNA) where: Base-Base interactions energy: -549.404 where: short stacking energy: -251.235 Base-Backbone interact. energy: -1.438 local terms energy: -292.289866 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -69.130 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -64.475 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: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -955.241723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.241723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.041723 (E_RNA) where: Base-Base interactions energy: -516.241 where: short stacking energy: -233.656 Base-Backbone interact. energy: -1.325 local terms energy: -286.475306 where: bonds (distance) C4'-P energy: -69.291 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -57.037 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: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -940.687825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.687825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.287825 (E_RNA) where: Base-Base interactions energy: -514.132 where: short stacking energy: -246.472 Base-Backbone interact. energy: -0.589 local terms energy: -276.566064 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -63.201 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -847.728166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.728166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.528166 (E_RNA) where: Base-Base interactions energy: -451.524 where: short stacking energy: -180.847 Base-Backbone interact. energy: -1.275 local terms energy: -243.728977 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -38.054 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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -872.117183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.117183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.517183 (E_RNA) where: Base-Base interactions energy: -496.461 where: short stacking energy: -221.228 Base-Backbone interact. energy: 0.216 local terms energy: -228.271612 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -47.287 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1381.767182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.767182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.567182 (E_RNA) where: Base-Base interactions energy: -856.616 where: short stacking energy: -380.007 Base-Backbone interact. energy: -1.775 local terms energy: -372.176635 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -116.224 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1352.587690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.587690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.387690 (E_RNA) where: Base-Base interactions energy: -842.740 where: short stacking energy: -359.010 Base-Backbone interact. energy: 0.597 local terms energy: -359.244897 where: bonds (distance) C4'-P energy: -63.022 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -108.703 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: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1292.115769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.115769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.515769 (E_RNA) where: Base-Base interactions energy: -787.535 where: short stacking energy: -331.352 Base-Backbone interact. energy: -1.128 local terms energy: -355.852947 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -75.388 flat angles P-C4'-P energy: -51.490 tors. eta vs tors. theta energy: -97.350 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1243.953634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.953634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.753634 (E_RNA) where: Base-Base interactions energy: -738.960 where: short stacking energy: -316.960 Base-Backbone interact. energy: -0.488 local terms energy: -353.306453 where: bonds (distance) C4'-P energy: -66.359 bonds (distance) P-C4' energy: -65.317 flat angles C4'-P-C4' energy: -75.434 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -94.411 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: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1129.410285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.410285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.010285 (E_RNA) where: Base-Base interactions energy: -661.315 where: short stacking energy: -299.582 Base-Backbone interact. energy: -1.539 local terms energy: -317.156400 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -70.532 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -86.934 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: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -962.615362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.615362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.015362 (E_RNA) where: Base-Base interactions energy: -519.021 where: short stacking energy: -228.661 Base-Backbone interact. energy: 1.415 local terms energy: -297.408646 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -73.298 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -54.297 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: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -930.561030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.561030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.161030 (E_RNA) where: Base-Base interactions energy: -501.690 where: short stacking energy: -211.934 Base-Backbone interact. energy: 0.049 local terms energy: -279.520308 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -65.012 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -57.072 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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -946.585246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.585246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.185246 (E_RNA) where: Base-Base interactions energy: -520.207 where: short stacking energy: -244.847 Base-Backbone interact. energy: -1.177 local terms energy: -275.801589 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -64.553 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -64.431 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -882.432798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.432798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.032798 (E_RNA) where: Base-Base interactions energy: -476.872 where: short stacking energy: -188.006 Base-Backbone interact. energy: 5.016 local terms energy: -261.177240 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -63.159 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -41.730 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: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -899.525543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.525543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.925543 (E_RNA) where: Base-Base interactions energy: -490.086 where: short stacking energy: -215.405 Base-Backbone interact. energy: 1.509 local terms energy: -263.348356 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -50.023 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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1368.487210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.487210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.087210 (E_RNA) where: Base-Base interactions energy: -828.245 where: short stacking energy: -370.027 Base-Backbone interact. energy: -3.114 local terms energy: -387.728529 where: bonds (distance) C4'-P energy: -64.753 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -81.804 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -118.067 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1362.562766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.562766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.362766 (E_RNA) where: Base-Base interactions energy: -854.481 where: short stacking energy: -371.406 Base-Backbone interact. energy: -0.865 local terms energy: -356.016897 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -59.286 tors. eta vs tors. theta energy: -107.859 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1292.246548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.246548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.646548 (E_RNA) where: Base-Base interactions energy: -788.334 where: short stacking energy: -322.521 Base-Backbone interact. energy: -0.728 local terms energy: -355.584414 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -73.106 flat angles C4'-P-C4' energy: -78.833 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -100.610 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: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1228.669860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.669860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.269860 (E_RNA) where: Base-Base interactions energy: -739.280 where: short stacking energy: -328.776 Base-Backbone interact. energy: 0.344 local terms energy: -340.333432 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -72.403 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -94.210 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1096.992685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.992685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.792685 (E_RNA) where: Base-Base interactions energy: -628.697 where: short stacking energy: -266.308 Base-Backbone interact. energy: 0.325 local terms energy: -317.421531 where: bonds (distance) C4'-P energy: -67.247 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -70.191 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -71.698 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -972.356173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.356173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.956173 (E_RNA) where: Base-Base interactions energy: -529.956 where: short stacking energy: -230.414 Base-Backbone interact. energy: -0.595 local terms energy: -292.405783 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -60.682 flat angles C4'-P-C4' energy: -78.258 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -49.558 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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -954.355635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.355635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.555635 (E_RNA) where: Base-Base interactions energy: -523.806 where: short stacking energy: -247.021 Base-Backbone interact. energy: -0.621 local terms energy: -284.128432 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -51.536 tors. eta vs tors. theta energy: -65.992 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: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -936.392547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.392547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.192547 (E_RNA) where: Base-Base interactions energy: -533.028 where: short stacking energy: -220.596 Base-Backbone interact. energy: 1.639 local terms energy: -253.804079 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -57.885 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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -885.589342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.589342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.989342 (E_RNA) where: Base-Base interactions energy: -491.515 where: short stacking energy: -226.266 Base-Backbone interact. energy: -1.458 local terms energy: -245.016890 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -47.196 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: 469 Temperature: 1.350000 Total energy: -887.830507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.830507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.030507 (E_RNA) where: Base-Base interactions energy: -461.116 where: short stacking energy: -197.579 Base-Backbone interact. energy: -0.562 local terms energy: -280.352729 where: bonds (distance) C4'-P energy: -64.326 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -51.539 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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1366.983816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.983816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.783816 (E_RNA) where: Base-Base interactions energy: -855.702 where: short stacking energy: -355.735 Base-Backbone interact. energy: 2.024 local terms energy: -362.105592 where: bonds (distance) C4'-P energy: -61.609 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -79.920 flat angles P-C4'-P energy: -53.794 tors. eta vs tors. theta energy: -104.955 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1354.549082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.549082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.349082 (E_RNA) where: Base-Base interactions energy: -824.163 where: short stacking energy: -352.041 Base-Backbone interact. energy: -0.334 local terms energy: -378.851741 where: bonds (distance) C4'-P energy: -70.547 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -78.650 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -109.180 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: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1278.674074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.674074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.474074 (E_RNA) where: Base-Base interactions energy: -778.909 where: short stacking energy: -307.622 Base-Backbone interact. energy: -0.931 local terms energy: -347.634240 where: bonds (distance) C4'-P energy: -64.460 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -80.410 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -94.443 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1226.188093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.188093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.388093 (E_RNA) where: Base-Base interactions energy: -750.922 where: short stacking energy: -319.282 Base-Backbone interact. energy: -1.408 local terms energy: -328.058936 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -73.628 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -91.315 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: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1110.795824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.795824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.395824 (E_RNA) where: Base-Base interactions energy: -654.779 where: short stacking energy: -282.122 Base-Backbone interact. energy: -0.318 local terms energy: -306.298830 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -81.540 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: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -961.162926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.162926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.562926 (E_RNA) where: Base-Base interactions energy: -546.544 where: short stacking energy: -252.455 Base-Backbone interact. energy: -0.173 local terms energy: -266.845823 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -72.803 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -62.603 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: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -962.373759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.373759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.173759 (E_RNA) where: Base-Base interactions energy: -552.239 where: short stacking energy: -252.728 Base-Backbone interact. energy: 1.315 local terms energy: -260.249756 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -64.035 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -929.742451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.742451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.342451 (E_RNA) where: Base-Base interactions energy: -513.478 where: short stacking energy: -223.256 Base-Backbone interact. energy: -0.058 local terms energy: -266.806531 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -66.588 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: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -895.125324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.325324 (E_RNA) where: Base-Base interactions energy: -475.248 where: short stacking energy: -211.314 Base-Backbone interact. energy: -0.661 local terms energy: -273.416334 where: bonds (distance) C4'-P energy: -66.461 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -48.386 tors. eta vs tors. theta energy: -50.312 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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -858.103105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.103105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.503105 (E_RNA) where: Base-Base interactions energy: -472.057 where: short stacking energy: -186.866 Base-Backbone interact. energy: 1.305 local terms energy: -239.751588 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -45.495 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: 471 Temperature: 0.900000 Total energy: -1365.652893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.652893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.452893 (E_RNA) where: Base-Base interactions energy: -848.672 where: short stacking energy: -360.756 Base-Backbone interact. energy: -0.533 local terms energy: -365.247960 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -73.339 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -111.740 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1344.436522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.436522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.036522 (E_RNA) where: Base-Base interactions energy: -835.992 where: short stacking energy: -358.015 Base-Backbone interact. energy: -0.645 local terms energy: -358.399438 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -74.915 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -116.087 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: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1277.397505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.397505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.997505 (E_RNA) where: Base-Base interactions energy: -780.542 where: short stacking energy: -316.640 Base-Backbone interact. energy: -0.784 local terms energy: -346.671299 where: bonds (distance) C4'-P energy: -65.150 bonds (distance) P-C4' energy: -62.912 flat angles C4'-P-C4' energy: -73.211 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -91.279 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: 471 Temperature: 1.050000 Total energy: -1256.203710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.203710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.003710 (E_RNA) where: Base-Base interactions energy: -763.503 where: short stacking energy: -318.487 Base-Backbone interact. energy: -0.795 local terms energy: -340.706466 where: bonds (distance) C4'-P energy: -71.076 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -70.744 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -95.062 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: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1078.318418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.318418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.718418 (E_RNA) where: Base-Base interactions energy: -618.799 where: short stacking energy: -278.877 Base-Backbone interact. energy: -0.808 local terms energy: -311.111505 where: bonds (distance) C4'-P energy: -71.337 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -68.294 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1003.538209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.538209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.138209 (E_RNA) where: Base-Base interactions energy: -555.700 where: short stacking energy: -249.837 Base-Backbone interact. energy: 1.124 local terms energy: -299.561805 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -67.237 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -69.474 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -938.969088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.969088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.569088 (E_RNA) where: Base-Base interactions energy: -520.980 where: short stacking energy: -238.111 Base-Backbone interact. energy: -1.147 local terms energy: -267.442162 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -62.583 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: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -918.786745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.786745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.186745 (E_RNA) where: Base-Base interactions energy: -500.675 where: short stacking energy: -213.150 Base-Backbone interact. energy: 1.910 local terms energy: -272.421545 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -61.320 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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -899.985216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.585216 (E_RNA) where: Base-Base interactions energy: -506.058 where: short stacking energy: -206.058 Base-Backbone interact. energy: 2.835 local terms energy: -256.362109 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -54.361 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: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -884.176193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.176193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.576193 (E_RNA) where: Base-Base interactions energy: -492.526 where: short stacking energy: -217.032 Base-Backbone interact. energy: -0.308 local terms energy: -243.741577 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -51.649 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: 472 Temperature: 0.900000 Total energy: -1373.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.121329 (E_RNA) where: Base-Base interactions energy: -837.819 where: short stacking energy: -362.979 Base-Backbone interact. energy: -0.775 local terms energy: -385.527571 where: bonds (distance) C4'-P energy: -59.994 bonds (distance) P-C4' energy: -81.354 flat angles C4'-P-C4' energy: -81.795 flat angles P-C4'-P energy: -52.603 tors. eta vs tors. theta energy: -109.781 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: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1341.598078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.598078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.398078 (E_RNA) where: Base-Base interactions energy: -811.567 where: short stacking energy: -343.459 Base-Backbone interact. energy: -1.574 local terms energy: -377.256956 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -79.979 flat angles P-C4'-P energy: -54.591 tors. eta vs tors. theta energy: -106.243 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1268.361356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.361356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.961356 (E_RNA) where: Base-Base interactions energy: -769.898 where: short stacking energy: -323.104 Base-Backbone interact. energy: -2.728 local terms energy: -346.336214 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -65.498 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -58.820 tors. eta vs tors. theta energy: -98.271 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: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1245.292240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.292240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.892240 (E_RNA) where: Base-Base interactions energy: -749.722 where: short stacking energy: -321.404 Base-Backbone interact. energy: -1.009 local terms energy: -345.160429 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -56.018 tors. eta vs tors. theta energy: -97.060 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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1099.993934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.993934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.593934 (E_RNA) where: Base-Base interactions energy: -651.317 where: short stacking energy: -277.581 Base-Backbone interact. energy: -0.523 local terms energy: -298.753329 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -67.458 flat angles C4'-P-C4' energy: -71.922 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -72.653 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: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1054.689507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.689507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.289507 (E_RNA) where: Base-Base interactions energy: -582.871 where: short stacking energy: -267.799 Base-Backbone interact. energy: 0.180 local terms energy: -322.598799 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -65.267 flat angles C4'-P-C4' energy: -66.601 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -81.365 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -990.297490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.297490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.697490 (E_RNA) where: Base-Base interactions energy: -540.844 where: short stacking energy: -256.372 Base-Backbone interact. energy: -0.812 local terms energy: -301.041663 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -72.718 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -904.853413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.853413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.253413 (E_RNA) where: Base-Base interactions energy: -503.060 where: short stacking energy: -215.313 Base-Backbone interact. energy: -1.385 local terms energy: -252.808805 where: bonds (distance) C4'-P energy: -64.958 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -39.762 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: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -892.310426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.310426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.510426 (E_RNA) where: Base-Base interactions energy: -482.052 where: short stacking energy: -221.933 Base-Backbone interact. energy: -0.584 local terms energy: -263.874307 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -48.813 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: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -845.860023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.860023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.460023 (E_RNA) where: Base-Base interactions energy: -463.169 where: short stacking energy: -205.382 Base-Backbone interact. energy: -0.081 local terms energy: -233.209458 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -45.007 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: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1382.557566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.557566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.157566 (E_RNA) where: Base-Base interactions energy: -840.683 where: short stacking energy: -349.201 Base-Backbone interact. energy: -1.490 local terms energy: -390.985061 where: bonds (distance) C4'-P energy: -71.054 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -77.668 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -104.322 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: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1353.542514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.542514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.542514 (E_RNA) where: Base-Base interactions energy: -824.658 where: short stacking energy: -347.474 Base-Backbone interact. energy: -1.271 local terms energy: -383.612635 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -73.558 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -114.733 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: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1269.381562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.381562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.181562 (E_RNA) where: Base-Base interactions energy: -764.738 where: short stacking energy: -323.888 Base-Backbone interact. energy: 1.334 local terms energy: -354.777357 where: bonds (distance) C4'-P energy: -70.928 bonds (distance) P-C4' energy: -69.578 flat angles C4'-P-C4' energy: -73.760 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -93.987 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: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1246.050843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.050843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.650843 (E_RNA) where: Base-Base interactions energy: -755.947 where: short stacking energy: -326.795 Base-Backbone interact. energy: -0.821 local terms energy: -339.882622 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -79.694 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -92.787 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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1098.984051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.984051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.784051 (E_RNA) where: Base-Base interactions energy: -637.543 where: short stacking energy: -264.244 Base-Backbone interact. energy: -0.689 local terms energy: -309.551245 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -70.658 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1072.372054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.372054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.972054 (E_RNA) where: Base-Base interactions energy: -627.090 where: short stacking energy: -280.854 Base-Backbone interact. energy: -1.629 local terms energy: -294.253114 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -69.814 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -68.242 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: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1010.230372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.230372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.030372 (E_RNA) where: Base-Base interactions energy: -542.703 where: short stacking energy: -265.648 Base-Backbone interact. energy: -1.060 local terms energy: -315.267304 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -62.232 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -80.112 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -898.112046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.112046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.512046 (E_RNA) where: Base-Base interactions energy: -487.006 where: short stacking energy: -207.454 Base-Backbone interact. energy: -1.170 local terms energy: -262.335806 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -48.528 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: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -892.490558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.490558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.090558 (E_RNA) where: Base-Base interactions energy: -489.114 where: short stacking energy: -222.467 Base-Backbone interact. energy: -0.667 local terms energy: -253.308982 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -53.243 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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -863.893333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.893333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.293333 (E_RNA) where: Base-Base interactions energy: -481.129 where: short stacking energy: -215.968 Base-Backbone interact. energy: 1.522 local terms energy: -236.687210 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -60.059 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: 474 Temperature: 0.900000 Total energy: -1359.113418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.113418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.913418 (E_RNA) where: Base-Base interactions energy: -848.426 where: short stacking energy: -346.639 Base-Backbone interact. energy: -1.843 local terms energy: -357.644438 where: bonds (distance) C4'-P energy: -65.681 bonds (distance) P-C4' energy: -63.748 flat angles C4'-P-C4' energy: -72.283 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -109.015 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: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1349.947225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.947225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.747225 (E_RNA) where: Base-Base interactions energy: -823.878 where: short stacking energy: -350.331 Base-Backbone interact. energy: -0.516 local terms energy: -374.353614 where: bonds (distance) C4'-P energy: -70.899 bonds (distance) P-C4' energy: -73.345 flat angles C4'-P-C4' energy: -73.737 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -105.415 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1267.423969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.423969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.023969 (E_RNA) where: Base-Base interactions energy: -761.685 where: short stacking energy: -320.883 Base-Backbone interact. energy: -1.972 local terms energy: -354.367419 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -76.897 flat angles C4'-P-C4' energy: -72.397 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -93.977 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1252.539358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.539358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.139358 (E_RNA) where: Base-Base interactions energy: -750.467 where: short stacking energy: -311.069 Base-Backbone interact. energy: -1.452 local terms energy: -351.221004 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -77.264 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -98.182 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1102.317952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.317952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.717952 (E_RNA) where: Base-Base interactions energy: -635.976 where: short stacking energy: -274.081 Base-Backbone interact. energy: -1.432 local terms energy: -317.310132 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -71.275 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -75.961 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: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1082.063583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.063583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.663583 (E_RNA) where: Base-Base interactions energy: -632.639 where: short stacking energy: -277.580 Base-Backbone interact. energy: -1.109 local terms energy: -298.915363 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -68.706 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -975.737367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.737367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.937367 (E_RNA) where: Base-Base interactions energy: -546.872 where: short stacking energy: -255.491 Base-Backbone interact. energy: -0.115 local terms energy: -282.950400 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -65.235 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -903.884763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.884763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.484763 (E_RNA) where: Base-Base interactions energy: -511.442 where: short stacking energy: -226.686 Base-Backbone interact. energy: 1.796 local terms energy: -244.838717 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -51.870 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: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -929.764771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.764771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.764771 (E_RNA) where: Base-Base interactions energy: -512.588 where: short stacking energy: -226.408 Base-Backbone interact. energy: -1.203 local terms energy: -271.973508 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -57.044 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -862.582566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.582566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.182566 (E_RNA) where: Base-Base interactions energy: -455.391 where: short stacking energy: -196.706 Base-Backbone interact. energy: 0.306 local terms energy: -258.097600 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -35.622 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1370.001395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.001395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.401395 (E_RNA) where: Base-Base interactions energy: -844.266 where: short stacking energy: -366.512 Base-Backbone interact. energy: -0.957 local terms energy: -377.177816 where: bonds (distance) C4'-P energy: -68.405 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -77.887 flat angles P-C4'-P energy: -58.600 tors. eta vs tors. theta energy: -111.349 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: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1342.659563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.659563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.059563 (E_RNA) where: Base-Base interactions energy: -825.470 where: short stacking energy: -351.254 Base-Backbone interact. energy: -1.091 local terms energy: -368.498630 where: bonds (distance) C4'-P energy: -69.019 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -80.996 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -111.749 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: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1275.632685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.632685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.432685 (E_RNA) where: Base-Base interactions energy: -779.379 where: short stacking energy: -344.322 Base-Backbone interact. energy: 3.461 local terms energy: -348.514549 where: bonds (distance) C4'-P energy: -60.985 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -80.204 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -96.360 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1249.957481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.957481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.757481 (E_RNA) where: Base-Base interactions energy: -752.348 where: short stacking energy: -312.752 Base-Backbone interact. energy: 3.125 local terms energy: -349.534126 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -99.885 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: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1106.106372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.106372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.906372 (E_RNA) where: Base-Base interactions energy: -647.885 where: short stacking energy: -292.128 Base-Backbone interact. energy: -1.404 local terms energy: -305.617847 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -79.316 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: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1063.464034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.464034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.864034 (E_RNA) where: Base-Base interactions energy: -616.840 where: short stacking energy: -254.262 Base-Backbone interact. energy: -1.662 local terms energy: -297.362318 where: bonds (distance) C4'-P energy: -65.077 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -62.540 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1006.652313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.652313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.052313 (E_RNA) where: Base-Base interactions energy: -543.706 where: short stacking energy: -254.811 Base-Backbone interact. energy: -0.286 local terms energy: -315.060338 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -73.529 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -70.104 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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -908.752146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.752146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.152146 (E_RNA) where: Base-Base interactions energy: -500.569 where: short stacking energy: -227.959 Base-Backbone interact. energy: 0.589 local terms energy: -261.172202 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -46.570 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: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -880.125767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.125767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.525767 (E_RNA) where: Base-Base interactions energy: -476.187 where: short stacking energy: -195.311 Base-Backbone interact. energy: 0.139 local terms energy: -256.478176 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -39.956 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -875.810071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.810071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.610071 (E_RNA) where: Base-Base interactions energy: -477.404 where: short stacking energy: -196.924 Base-Backbone interact. energy: 0.190 local terms energy: -256.395760 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -44.510 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: 476 Temperature: 0.900000 Total energy: -1358.957212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.957212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.357212 (E_RNA) where: Base-Base interactions energy: -837.496 where: short stacking energy: -353.578 Base-Backbone interact. energy: 1.234 local terms energy: -375.095772 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -74.296 flat angles C4'-P-C4' energy: -72.977 flat angles P-C4'-P energy: -52.822 tors. eta vs tors. theta energy: -112.303 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1368.600002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.600002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.000002 (E_RNA) where: Base-Base interactions energy: -832.400 where: short stacking energy: -354.772 Base-Backbone interact. energy: -0.856 local terms energy: -387.743457 where: bonds (distance) C4'-P energy: -77.364 bonds (distance) P-C4' energy: -66.088 flat angles C4'-P-C4' energy: -77.880 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -112.585 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1275.310309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.310309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.710309 (E_RNA) where: Base-Base interactions energy: -781.538 where: short stacking energy: -327.842 Base-Backbone interact. energy: -1.295 local terms energy: -344.877199 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -74.483 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -99.269 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: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1227.965377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.965377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.165377 (E_RNA) where: Base-Base interactions energy: -739.087 where: short stacking energy: -315.009 Base-Backbone interact. energy: 0.057 local terms energy: -343.135412 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -98.708 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: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1112.677099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.677099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.277099 (E_RNA) where: Base-Base interactions energy: -631.196 where: short stacking energy: -276.654 Base-Backbone interact. energy: -1.361 local terms energy: -330.719954 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -74.278 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -80.200 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: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1098.206866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.206866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.806866 (E_RNA) where: Base-Base interactions energy: -631.339 where: short stacking energy: -277.240 Base-Backbone interact. energy: -0.734 local terms energy: -316.733163 where: bonds (distance) C4'-P energy: -67.893 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -77.988 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: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -985.593533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.593533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.193533 (E_RNA) where: Base-Base interactions energy: -554.346 where: short stacking energy: -244.182 Base-Backbone interact. energy: -0.727 local terms energy: -281.120433 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -61.116 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: 476 Temperature: 1.250000 Total energy: -926.726054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.726054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.726054 (E_RNA) where: Base-Base interactions energy: -536.280 where: short stacking energy: -222.179 Base-Backbone interact. energy: -1.507 local terms energy: -244.938449 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -42.696 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: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -891.423553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.423553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.623553 (E_RNA) where: Base-Base interactions energy: -476.661 where: short stacking energy: -199.497 Base-Backbone interact. energy: -1.517 local terms energy: -267.445334 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -52.611 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: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -897.028397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.028397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.628397 (E_RNA) where: Base-Base interactions energy: -511.972 where: short stacking energy: -211.957 Base-Backbone interact. energy: -0.843 local terms energy: -234.813897 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -34.292 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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1380.064753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.664753 (E_RNA) where: Base-Base interactions energy: -841.374 where: short stacking energy: -359.847 Base-Backbone interact. energy: -3.275 local terms energy: -386.015776 where: bonds (distance) C4'-P energy: -73.746 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -80.654 flat angles P-C4'-P energy: -54.816 tors. eta vs tors. theta energy: -106.615 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1335.973715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.973715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.573715 (E_RNA) where: Base-Base interactions energy: -820.849 where: short stacking energy: -350.003 Base-Backbone interact. energy: -0.674 local terms energy: -365.050695 where: bonds (distance) C4'-P energy: -61.989 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -80.137 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -106.695 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1252.375367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.375367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.175367 (E_RNA) where: Base-Base interactions energy: -737.250 where: short stacking energy: -328.094 Base-Backbone interact. energy: -1.141 local terms energy: -362.784621 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -68.901 flat angles C4'-P-C4' energy: -75.862 flat angles P-C4'-P energy: -59.042 tors. eta vs tors. theta energy: -95.092 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: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1242.260658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.260658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.860658 (E_RNA) where: Base-Base interactions energy: -732.922 where: short stacking energy: -311.948 Base-Backbone interact. energy: -0.324 local terms energy: -359.614320 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -75.621 flat angles C4'-P-C4' energy: -79.744 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -100.531 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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1108.219320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.219320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.619320 (E_RNA) where: Base-Base interactions energy: -637.526 where: short stacking energy: -283.403 Base-Backbone interact. energy: -0.184 local terms energy: -322.908928 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -74.898 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -80.424 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: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1064.964460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.964460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.564460 (E_RNA) where: Base-Base interactions energy: -602.056 where: short stacking energy: -261.072 Base-Backbone interact. energy: -2.366 local terms energy: -311.142917 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -74.176 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: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -931.424341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.424341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.824341 (E_RNA) where: Base-Base interactions energy: -519.811 where: short stacking energy: -222.280 Base-Backbone interact. energy: 1.347 local terms energy: -265.360887 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -48.365 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: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -942.902910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.902910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.102910 (E_RNA) where: Base-Base interactions energy: -516.835 where: short stacking energy: -223.761 Base-Backbone interact. energy: -1.886 local terms energy: -278.382433 where: bonds (distance) C4'-P energy: -67.531 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -51.157 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -895.555554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.555554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.755554 (E_RNA) where: Base-Base interactions energy: -497.719 where: short stacking energy: -223.163 Base-Backbone interact. energy: -1.720 local terms energy: -250.316822 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -52.819 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: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -864.485604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.485604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.285604 (E_RNA) where: Base-Base interactions energy: -478.539 where: short stacking energy: -218.039 Base-Backbone interact. energy: 1.143 local terms energy: -235.889519 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -40.545 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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1372.877205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.877205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.477205 (E_RNA) where: Base-Base interactions energy: -852.660 where: short stacking energy: -367.223 Base-Backbone interact. energy: -1.076 local terms energy: -369.741343 where: bonds (distance) C4'-P energy: -70.105 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -102.643 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: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1347.837701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.837701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.437701 (E_RNA) where: Base-Base interactions energy: -837.908 where: short stacking energy: -343.875 Base-Backbone interact. energy: -2.213 local terms energy: -358.316859 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -76.097 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -106.730 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: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1288.528839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.528839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.328839 (E_RNA) where: Base-Base interactions energy: -768.038 where: short stacking energy: -322.880 Base-Backbone interact. energy: -1.486 local terms energy: -367.804895 where: bonds (distance) C4'-P energy: -71.432 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -79.724 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -97.340 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: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1238.952302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.952302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.552302 (E_RNA) where: Base-Base interactions energy: -738.038 where: short stacking energy: -306.330 Base-Backbone interact. energy: -0.662 local terms energy: -350.851673 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -83.697 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -96.485 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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1110.054930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.054930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.854930 (E_RNA) where: Base-Base interactions energy: -627.646 where: short stacking energy: -284.164 Base-Backbone interact. energy: -0.557 local terms energy: -330.652010 where: bonds (distance) C4'-P energy: -63.557 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -92.432 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: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1106.229005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.229005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.629005 (E_RNA) where: Base-Base interactions energy: -611.133 where: short stacking energy: -261.203 Base-Backbone interact. energy: -0.885 local terms energy: -346.610765 where: bonds (distance) C4'-P energy: -74.005 bonds (distance) P-C4' energy: -76.141 flat angles C4'-P-C4' energy: -71.654 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -80.084 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -937.599276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.599276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.199276 (E_RNA) where: Base-Base interactions energy: -505.624 where: short stacking energy: -206.621 Base-Backbone interact. energy: 3.448 local terms energy: -286.023213 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -45.240 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: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -939.365982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.365982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.165982 (E_RNA) where: Base-Base interactions energy: -526.933 where: short stacking energy: -238.734 Base-Backbone interact. energy: 1.104 local terms energy: -262.337766 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -49.074 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: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -904.765891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.765891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.365891 (E_RNA) where: Base-Base interactions energy: -479.779 where: short stacking energy: -213.794 Base-Backbone interact. energy: -0.175 local terms energy: -275.412719 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -57.521 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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -848.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.068295 (E_RNA) where: Base-Base interactions energy: -466.075 where: short stacking energy: -204.064 Base-Backbone interact. energy: 3.418 local terms energy: -236.411235 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -45.494 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: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1367.176527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.176527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.976527 (E_RNA) where: Base-Base interactions energy: -837.931 where: short stacking energy: -365.077 Base-Backbone interact. energy: -2.153 local terms energy: -375.892977 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -75.234 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -111.914 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: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1349.582751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.582751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.182751 (E_RNA) where: Base-Base interactions energy: -826.680 where: short stacking energy: -338.509 Base-Backbone interact. energy: -1.133 local terms energy: -372.369062 where: bonds (distance) C4'-P energy: -65.199 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -83.541 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -113.891 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1277.638601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.638601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.038601 (E_RNA) where: Base-Base interactions energy: -768.252 where: short stacking energy: -342.895 Base-Backbone interact. energy: -3.447 local terms energy: -358.339438 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -57.500 tors. eta vs tors. theta energy: -98.881 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: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1219.582483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.582483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.182483 (E_RNA) where: Base-Base interactions energy: -728.301 where: short stacking energy: -323.735 Base-Backbone interact. energy: -1.423 local terms energy: -340.458014 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -62.963 flat angles C4'-P-C4' energy: -76.995 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -92.164 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1093.554634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.554634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.154634 (E_RNA) where: Base-Base interactions energy: -631.024 where: short stacking energy: -270.546 Base-Backbone interact. energy: -0.857 local terms energy: -312.273737 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -71.404 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1094.043893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.043893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.243893 (E_RNA) where: Base-Base interactions energy: -622.689 where: short stacking energy: -284.523 Base-Backbone interact. energy: -0.733 local terms energy: -324.821411 where: bonds (distance) C4'-P energy: -71.304 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -93.288 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -986.278503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.278503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.478503 (E_RNA) where: Base-Base interactions energy: -558.313 where: short stacking energy: -255.376 Base-Backbone interact. energy: -0.498 local terms energy: -281.666745 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -50.496 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: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -916.247876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.247876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.647876 (E_RNA) where: Base-Base interactions energy: -513.311 where: short stacking energy: -243.612 Base-Backbone interact. energy: 0.432 local terms energy: -255.768229 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -60.112 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -909.765259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.765259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.565259 (E_RNA) where: Base-Base interactions energy: -490.424 where: short stacking energy: -216.354 Base-Backbone interact. energy: -0.527 local terms energy: -267.614386 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -65.946 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -57.846 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -862.759033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.759033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.959033 (E_RNA) where: Base-Base interactions energy: -467.470 where: short stacking energy: -202.285 Base-Backbone interact. energy: 0.756 local terms energy: -250.245871 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -62.177 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -44.811 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1369.351906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.351906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.951906 (E_RNA) where: Base-Base interactions energy: -843.067 where: short stacking energy: -375.592 Base-Backbone interact. energy: -1.199 local terms energy: -375.686213 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -67.187 flat angles C4'-P-C4' energy: -80.682 flat angles P-C4'-P energy: -54.273 tors. eta vs tors. theta energy: -110.016 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: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1339.557286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.557286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.957286 (E_RNA) where: Base-Base interactions energy: -826.695 where: short stacking energy: -347.080 Base-Backbone interact. energy: -1.359 local terms energy: -363.903376 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -55.689 tors. eta vs tors. theta energy: -108.291 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: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1280.546527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.546527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.146527 (E_RNA) where: Base-Base interactions energy: -751.557 where: short stacking energy: -330.744 Base-Backbone interact. energy: -1.538 local terms energy: -378.052226 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -75.672 flat angles C4'-P-C4' energy: -79.886 flat angles P-C4'-P energy: -56.709 tors. eta vs tors. theta energy: -100.959 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: 480 Temperature: 1.050000 Total energy: -1201.580249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.580249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.180249 (E_RNA) where: Base-Base interactions energy: -737.394 where: short stacking energy: -303.431 Base-Backbone interact. energy: 3.517 local terms energy: -318.303610 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -61.286 flat angles C4'-P-C4' energy: -75.191 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -87.182 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: 480 Temperature: 1.100000 Total energy: -1127.393035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.393035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.993035 (E_RNA) where: Base-Base interactions energy: -673.008 where: short stacking energy: -285.836 Base-Backbone interact. energy: -0.280 local terms energy: -304.705737 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -73.988 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -82.002 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: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1085.442841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.442841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.042841 (E_RNA) where: Base-Base interactions energy: -644.705 where: short stacking energy: -271.247 Base-Backbone interact. energy: -1.071 local terms energy: -290.266536 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -73.295 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: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -967.296348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.296348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.496348 (E_RNA) where: Base-Base interactions energy: -541.909 where: short stacking energy: -250.468 Base-Backbone interact. energy: 3.686 local terms energy: -283.273740 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -60.754 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -65.298 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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -907.373149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.373149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.573149 (E_RNA) where: Base-Base interactions energy: -493.848 where: short stacking energy: -213.827 Base-Backbone interact. energy: -0.270 local terms energy: -267.455298 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -48.545 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: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -915.382046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.382046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.982046 (E_RNA) where: Base-Base interactions energy: -529.393 where: short stacking energy: -227.605 Base-Backbone interact. energy: 5.049 local terms energy: -241.637953 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -50.137 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: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -846.051649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.051649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.251649 (E_RNA) where: Base-Base interactions energy: -468.514 where: short stacking energy: -179.719 Base-Backbone interact. energy: 1.291 local terms energy: -233.028423 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -31.952 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: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1373.305783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.305783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.705783 (E_RNA) where: Base-Base interactions energy: -840.934 where: short stacking energy: -349.161 Base-Backbone interact. energy: -0.852 local terms energy: -383.919574 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -77.243 flat angles C4'-P-C4' energy: -79.474 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -104.875 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: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1347.132325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.132325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.932325 (E_RNA) where: Base-Base interactions energy: -808.438 where: short stacking energy: -354.766 Base-Backbone interact. energy: 0.400 local terms energy: -387.895020 where: bonds (distance) C4'-P energy: -64.651 bonds (distance) P-C4' energy: -74.710 flat angles C4'-P-C4' energy: -84.132 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -103.760 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: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1262.355172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.355172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.955172 (E_RNA) where: Base-Base interactions energy: -764.367 where: short stacking energy: -333.253 Base-Backbone interact. energy: -1.685 local terms energy: -346.903471 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -76.572 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -97.734 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: 481 Temperature: 1.050000 Total energy: -1184.720952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.720952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.320952 (E_RNA) where: Base-Base interactions energy: -719.147 where: short stacking energy: -302.617 Base-Backbone interact. energy: -1.463 local terms energy: -314.710598 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -76.144 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -78.707 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: 481 Temperature: 1.100000 Total energy: -1112.341268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.341268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.141268 (E_RNA) where: Base-Base interactions energy: -635.781 where: short stacking energy: -272.304 Base-Backbone interact. energy: 0.979 local terms energy: -326.339337 where: bonds (distance) C4'-P energy: -65.501 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -81.132 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1053.078373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.078373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.678373 (E_RNA) where: Base-Base interactions energy: -614.719 where: short stacking energy: -262.859 Base-Backbone interact. energy: 1.331 local terms energy: -290.290624 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -64.389 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -64.163 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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -955.856056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.856056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.456056 (E_RNA) where: Base-Base interactions energy: -550.547 where: short stacking energy: -255.044 Base-Backbone interact. energy: -1.354 local terms energy: -254.555267 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -53.962 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: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -958.080209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.080209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.080209 (E_RNA) where: Base-Base interactions energy: -526.836 where: short stacking energy: -226.923 Base-Backbone interact. energy: 1.165 local terms energy: -288.408412 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -69.583 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -64.630 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: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -884.153566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.153566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.953566 (E_RNA) where: Base-Base interactions energy: -515.604 where: short stacking energy: -239.805 Base-Backbone interact. energy: -0.315 local terms energy: -235.033827 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -45.660 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: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -860.970021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.970021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.370021 (E_RNA) where: Base-Base interactions energy: -468.171 where: short stacking energy: -202.999 Base-Backbone interact. energy: -1.375 local terms energy: -243.824226 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -45.966 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: 482 Temperature: 0.900000 Total energy: -1370.292171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.292171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.092171 (E_RNA) where: Base-Base interactions energy: -844.584 where: short stacking energy: -354.915 Base-Backbone interact. energy: -2.294 local terms energy: -372.214141 where: bonds (distance) C4'-P energy: -69.530 bonds (distance) P-C4' energy: -67.302 flat angles C4'-P-C4' energy: -78.139 flat angles P-C4'-P energy: -49.849 tors. eta vs tors. theta energy: -107.394 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: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1353.143050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.143050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.943050 (E_RNA) where: Base-Base interactions energy: -825.402 where: short stacking energy: -341.321 Base-Backbone interact. energy: -1.998 local terms energy: -374.542979 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -72.119 flat angles C4'-P-C4' energy: -75.803 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -104.793 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: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1260.779045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.779045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.579045 (E_RNA) where: Base-Base interactions energy: -757.515 where: short stacking energy: -326.234 Base-Backbone interact. energy: -1.778 local terms energy: -350.285612 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -97.657 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: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1181.773708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.773708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.973708 (E_RNA) where: Base-Base interactions energy: -711.352 where: short stacking energy: -286.931 Base-Backbone interact. energy: -1.739 local terms energy: -322.882600 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -68.548 flat angles C4'-P-C4' energy: -70.976 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -72.790 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1194.180394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.180394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.580394 (E_RNA) where: Base-Base interactions energy: -711.757 where: short stacking energy: -304.167 Base-Backbone interact. energy: -0.791 local terms energy: -334.031700 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -64.510 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -92.414 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: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1081.557667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.557667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.357667 (E_RNA) where: Base-Base interactions energy: -639.178 where: short stacking energy: -259.961 Base-Backbone interact. energy: 0.672 local terms energy: -291.851444 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -63.664 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -946.988758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.988758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.588758 (E_RNA) where: Base-Base interactions energy: -507.951 where: short stacking energy: -217.992 Base-Backbone interact. energy: -1.420 local terms energy: -288.218117 where: bonds (distance) C4'-P energy: -63.301 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -52.185 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: 482 Temperature: 1.250000 Total energy: -906.773202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.773202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.573202 (E_RNA) where: Base-Base interactions energy: -496.152 where: short stacking energy: -214.849 Base-Backbone interact. energy: -0.631 local terms energy: -267.789583 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -46.876 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -881.639221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.639221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.239221 (E_RNA) where: Base-Base interactions energy: -489.777 where: short stacking energy: -213.831 Base-Backbone interact. energy: 2.400 local terms energy: -244.862966 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -39.105 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -857.503806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.503806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.703806 (E_RNA) where: Base-Base interactions energy: -459.653 where: short stacking energy: -212.069 Base-Backbone interact. energy: -0.267 local terms energy: -251.783841 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -49.614 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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1370.236300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.236300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.036300 (E_RNA) where: Base-Base interactions energy: -845.395 where: short stacking energy: -368.911 Base-Backbone interact. energy: 2.771 local terms energy: -376.412490 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -70.940 flat angles C4'-P-C4' energy: -80.709 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -104.902 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: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1335.705315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.705315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.305315 (E_RNA) where: Base-Base interactions energy: -806.382 where: short stacking energy: -346.267 Base-Backbone interact. energy: -1.283 local terms energy: -378.640143 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -77.559 flat angles C4'-P-C4' energy: -72.388 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -109.709 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: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1252.041383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.041383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.041383 (E_RNA) where: Base-Base interactions energy: -754.386 where: short stacking energy: -322.906 Base-Backbone interact. energy: -0.307 local terms energy: -353.348373 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -75.959 flat angles C4'-P-C4' energy: -74.013 flat angles P-C4'-P energy: -52.822 tors. eta vs tors. theta energy: -90.655 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: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1196.740073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.740073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.540073 (E_RNA) where: Base-Base interactions energy: -697.720 where: short stacking energy: -300.162 Base-Backbone interact. energy: -1.177 local terms energy: -346.643456 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -92.722 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1180.770119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.770119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.170119 (E_RNA) where: Base-Base interactions energy: -720.153 where: short stacking energy: -276.481 Base-Backbone interact. energy: 1.369 local terms energy: -314.385141 where: bonds (distance) C4'-P energy: -68.213 bonds (distance) P-C4' energy: -64.138 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -77.902 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: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1049.419727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.419727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.219727 (E_RNA) where: Base-Base interactions energy: -590.528 where: short stacking energy: -268.009 Base-Backbone interact. energy: -1.419 local terms energy: -306.272314 where: bonds (distance) C4'-P energy: -61.264 bonds (distance) P-C4' energy: -70.433 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -71.748 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: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -962.742721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.742721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.942721 (E_RNA) where: Base-Base interactions energy: -525.675 where: short stacking energy: -242.383 Base-Backbone interact. energy: -0.957 local terms energy: -290.310579 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -69.021 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -61.220 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: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -884.222997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.222997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.822997 (E_RNA) where: Base-Base interactions energy: -476.510 where: short stacking energy: -208.068 Base-Backbone interact. energy: 0.138 local terms energy: -258.451075 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -49.036 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -922.438997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.438997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.438997 (E_RNA) where: Base-Base interactions energy: -517.070 where: short stacking energy: -211.303 Base-Backbone interact. energy: -1.783 local terms energy: -259.585376 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -45.943 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: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -866.456978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.456978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.056978 (E_RNA) where: Base-Base interactions energy: -474.936 where: short stacking energy: -198.183 Base-Backbone interact. energy: -0.366 local terms energy: -241.754867 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -43.995 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1391.339188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.339188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.939188 (E_RNA) where: Base-Base interactions energy: -861.562 where: short stacking energy: -362.259 Base-Backbone interact. energy: 0.714 local terms energy: -381.091606 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -72.412 flat angles C4'-P-C4' energy: -78.218 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -109.465 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: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1358.972704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.972704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.572704 (E_RNA) where: Base-Base interactions energy: -811.264 where: short stacking energy: -353.991 Base-Backbone interact. energy: -2.418 local terms energy: -395.890852 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -74.866 flat angles C4'-P-C4' energy: -77.881 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -110.667 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: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1271.446097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.446097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.246097 (E_RNA) where: Base-Base interactions energy: -777.891 where: short stacking energy: -336.272 Base-Backbone interact. energy: -0.172 local terms energy: -342.182799 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -69.540 flat angles C4'-P-C4' energy: -72.259 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -100.005 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: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1210.388164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.388164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.788164 (E_RNA) where: Base-Base interactions energy: -711.023 where: short stacking energy: -307.410 Base-Backbone interact. energy: -0.538 local terms energy: -351.227199 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -93.232 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: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1198.758504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.758504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.158504 (E_RNA) where: Base-Base interactions energy: -718.023 where: short stacking energy: -323.514 Base-Backbone interact. energy: -0.636 local terms energy: -332.499222 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -78.717 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -96.423 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1076.549024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.549024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.949024 (E_RNA) where: Base-Base interactions energy: -619.686 where: short stacking energy: -276.957 Base-Backbone interact. energy: -2.117 local terms energy: -307.145411 where: bonds (distance) C4'-P energy: -60.694 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -65.902 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -74.793 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -931.975045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.975045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.175045 (E_RNA) where: Base-Base interactions energy: -509.406 where: short stacking energy: -230.278 Base-Backbone interact. energy: -0.772 local terms energy: -275.997238 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -55.896 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: 484 Temperature: 1.250000 Total energy: -901.338066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.338066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.738066 (E_RNA) where: Base-Base interactions energy: -475.973 where: short stacking energy: -199.702 Base-Backbone interact. energy: -1.118 local terms energy: -276.647416 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -67.815 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -54.002 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: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -897.496151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.496151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.296151 (E_RNA) where: Base-Base interactions energy: -474.105 where: short stacking energy: -215.824 Base-Backbone interact. energy: -2.810 local terms energy: -269.380817 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -57.202 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: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -863.110169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.110169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.510169 (E_RNA) where: Base-Base interactions energy: -452.295 where: short stacking energy: -196.715 Base-Backbone interact. energy: -2.094 local terms energy: -261.121060 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -72.444 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -33.939 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: 485 Temperature: 0.900000 Total energy: -1378.246694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.246694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.046694 (E_RNA) where: Base-Base interactions energy: -844.780 where: short stacking energy: -366.144 Base-Backbone interact. energy: -1.832 local terms energy: -380.434459 where: bonds (distance) C4'-P energy: -67.237 bonds (distance) P-C4' energy: -71.046 flat angles C4'-P-C4' energy: -81.436 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -109.691 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: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1342.623328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.623328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.423328 (E_RNA) where: Base-Base interactions energy: -822.849 where: short stacking energy: -369.701 Base-Backbone interact. energy: -1.330 local terms energy: -367.243747 where: bonds (distance) C4'-P energy: -62.229 bonds (distance) P-C4' energy: -68.749 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -110.019 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: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1269.857060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.857060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.257060 (E_RNA) where: Base-Base interactions energy: -767.258 where: short stacking energy: -339.986 Base-Backbone interact. energy: -0.971 local terms energy: -354.028087 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -69.524 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -100.872 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: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1199.067223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.067223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.867223 (E_RNA) where: Base-Base interactions energy: -740.996 where: short stacking energy: -307.545 Base-Backbone interact. energy: 1.484 local terms energy: -308.355050 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -87.887 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: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1154.923488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.923488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.523488 (E_RNA) where: Base-Base interactions energy: -662.548 where: short stacking energy: -272.649 Base-Backbone interact. energy: -0.734 local terms energy: -342.241334 where: bonds (distance) C4'-P energy: -72.677 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -73.842 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -83.598 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1084.701229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.701229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.301229 (E_RNA) where: Base-Base interactions energy: -634.336 where: short stacking energy: -275.335 Base-Backbone interact. energy: -0.368 local terms energy: -300.597097 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -77.980 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: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -939.023899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.023899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.623899 (E_RNA) where: Base-Base interactions energy: -525.548 where: short stacking energy: -236.250 Base-Backbone interact. energy: -1.172 local terms energy: -262.903961 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -56.081 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: 485 Temperature: 1.250000 Total energy: -913.144346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.144346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.344346 (E_RNA) where: Base-Base interactions energy: -493.666 where: short stacking energy: -192.756 Base-Backbone interact. energy: 0.549 local terms energy: -274.227173 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -71.354 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -45.071 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -888.488841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.488841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.288841 (E_RNA) where: Base-Base interactions energy: -484.647 where: short stacking energy: -215.598 Base-Backbone interact. energy: 1.916 local terms energy: -254.558162 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -66.063 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -44.334 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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -861.868500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.868500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.868500 (E_RNA) where: Base-Base interactions energy: -469.208 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.689 local terms energy: -247.970915 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -42.838 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: 486 Temperature: 0.900000 Total energy: -1390.897746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.897746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.697746 (E_RNA) where: Base-Base interactions energy: -858.229 where: short stacking energy: -366.725 Base-Backbone interact. energy: -2.837 local terms energy: -378.631695 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -72.289 flat angles C4'-P-C4' energy: -77.399 flat angles P-C4'-P energy: -53.539 tors. eta vs tors. theta energy: -116.858 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: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1357.840909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.840909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.440909 (E_RNA) where: Base-Base interactions energy: -831.937 where: short stacking energy: -341.418 Base-Backbone interact. energy: -1.766 local terms energy: -374.738146 where: bonds (distance) C4'-P energy: -65.516 bonds (distance) P-C4' energy: -67.659 flat angles C4'-P-C4' energy: -72.404 flat angles P-C4'-P energy: -54.899 tors. eta vs tors. theta energy: -114.259 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: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1231.829180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.829180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.029180 (E_RNA) where: Base-Base interactions energy: -747.495 where: short stacking energy: -326.177 Base-Backbone interact. energy: -0.388 local terms energy: -338.145793 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -66.031 flat angles C4'-P-C4' energy: -84.515 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -86.960 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: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1227.085145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.085145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.085145 (E_RNA) where: Base-Base interactions energy: -750.494 where: short stacking energy: -309.822 Base-Backbone interact. energy: 1.767 local terms energy: -334.357849 where: bonds (distance) C4'-P energy: -64.816 bonds (distance) P-C4' energy: -63.427 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -94.145 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1152.034659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.034659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.434659 (E_RNA) where: Base-Base interactions energy: -694.186 where: short stacking energy: -286.864 Base-Backbone interact. energy: -0.773 local terms energy: -309.475409 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -79.415 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: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1047.462532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.462532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.662532 (E_RNA) where: Base-Base interactions energy: -614.819 where: short stacking energy: -264.742 Base-Backbone interact. energy: -0.570 local terms energy: -286.273549 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -72.752 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: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -942.971300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.971300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.571300 (E_RNA) where: Base-Base interactions energy: -539.507 where: short stacking energy: -233.908 Base-Backbone interact. energy: 0.852 local terms energy: -254.917097 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -67.294 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -48.540 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -908.490776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.490776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.890776 (E_RNA) where: Base-Base interactions energy: -490.644 where: short stacking energy: -217.771 Base-Backbone interact. energy: -1.081 local terms energy: -269.165656 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -68.454 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -41.335 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: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -886.913398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.913398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.313398 (E_RNA) where: Base-Base interactions energy: -468.069 where: short stacking energy: -191.910 Base-Backbone interact. energy: 0.037 local terms energy: -271.281841 where: bonds (distance) C4'-P energy: -58.990 bonds (distance) P-C4' energy: -69.304 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -46.607 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -874.863104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.863104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.063104 (E_RNA) where: Base-Base interactions energy: -482.484 where: short stacking energy: -204.796 Base-Backbone interact. energy: -2.403 local terms energy: -244.175848 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -37.599 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: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1378.372961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.372961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.172961 (E_RNA) where: Base-Base interactions energy: -848.781 where: short stacking energy: -362.396 Base-Backbone interact. energy: -2.957 local terms energy: -375.434803 where: bonds (distance) C4'-P energy: -67.143 bonds (distance) P-C4' energy: -65.570 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -110.827 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: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1339.258203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.258203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.858203 (E_RNA) where: Base-Base interactions energy: -820.532 where: short stacking energy: -334.317 Base-Backbone interact. energy: 1.319 local terms energy: -370.645518 where: bonds (distance) C4'-P energy: -69.759 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -78.671 flat angles P-C4'-P energy: -56.235 tors. eta vs tors. theta energy: -106.821 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: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1253.345382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.345382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.745382 (E_RNA) where: Base-Base interactions energy: -776.204 where: short stacking energy: -331.372 Base-Backbone interact. energy: -0.167 local terms energy: -329.374055 where: bonds (distance) C4'-P energy: -64.471 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -92.465 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: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1220.808490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.808490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.408490 (E_RNA) where: Base-Base interactions energy: -756.450 where: short stacking energy: -311.488 Base-Backbone interact. energy: -1.562 local terms energy: -313.396868 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -72.237 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -83.490 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: 487 Temperature: 1.100000 Total energy: -1172.786452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.786452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.186452 (E_RNA) where: Base-Base interactions energy: -713.739 where: short stacking energy: -285.598 Base-Backbone interact. energy: 0.109 local terms energy: -311.556583 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -84.964 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1104.519992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.519992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.319992 (E_RNA) where: Base-Base interactions energy: -636.489 where: short stacking energy: -290.701 Base-Backbone interact. energy: -0.968 local terms energy: -315.863568 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -71.928 flat angles C4'-P-C4' energy: -69.314 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -75.572 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: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -953.231696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.231696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.631696 (E_RNA) where: Base-Base interactions energy: -513.344 where: short stacking energy: -220.628 Base-Backbone interact. energy: 0.226 local terms energy: -292.513378 where: bonds (distance) C4'-P energy: -63.571 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -53.698 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: 487 Temperature: 1.250000 Total energy: -906.349852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.349852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.549852 (E_RNA) where: Base-Base interactions energy: -492.410 where: short stacking energy: -233.688 Base-Backbone interact. energy: 2.318 local terms energy: -270.457895 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -56.779 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -917.157959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.157959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.557959 (E_RNA) where: Base-Base interactions energy: -509.577 where: short stacking energy: -226.193 Base-Backbone interact. energy: -1.399 local terms energy: -258.581957 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -46.757 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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -867.572074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.572074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.972074 (E_RNA) where: Base-Base interactions energy: -468.334 where: short stacking energy: -196.973 Base-Backbone interact. energy: 0.457 local terms energy: -252.095207 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -64.608 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -36.490 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: 488 Temperature: 0.900000 Total energy: -1384.734475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.734475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.134475 (E_RNA) where: Base-Base interactions energy: -869.223 where: short stacking energy: -369.529 Base-Backbone interact. energy: 1.355 local terms energy: -369.266030 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -66.023 flat angles C4'-P-C4' energy: -88.651 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -105.365 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1357.807245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.807245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.207245 (E_RNA) where: Base-Base interactions energy: -825.740 where: short stacking energy: -348.336 Base-Backbone interact. energy: -0.815 local terms energy: -383.652760 where: bonds (distance) C4'-P energy: -66.423 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -77.173 flat angles P-C4'-P energy: -55.862 tors. eta vs tors. theta energy: -112.980 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: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1243.852971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.852971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.452971 (E_RNA) where: Base-Base interactions energy: -771.713 where: short stacking energy: -309.527 Base-Backbone interact. energy: -1.168 local terms energy: -321.572160 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -71.278 flat angles P-C4'-P energy: -49.030 tors. eta vs tors. theta energy: -91.136 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: 488 Temperature: 1.050000 Total energy: -1224.710690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.710690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.910690 (E_RNA) where: Base-Base interactions energy: -733.052 where: short stacking energy: -337.319 Base-Backbone interact. energy: 0.232 local terms energy: -346.090259 where: bonds (distance) C4'-P energy: -63.458 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -99.973 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: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1111.027772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.027772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.627772 (E_RNA) where: Base-Base interactions energy: -640.351 where: short stacking energy: -281.130 Base-Backbone interact. energy: -2.573 local terms energy: -318.703771 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -75.989 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -77.789 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: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1110.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.471067 (E_RNA) where: Base-Base interactions energy: -646.865 where: short stacking energy: -264.943 Base-Backbone interact. energy: 0.031 local terms energy: -315.637526 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -68.428 flat angles C4'-P-C4' energy: -72.205 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -77.192 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: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -966.732787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.732787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.332787 (E_RNA) where: Base-Base interactions energy: -546.696 where: short stacking energy: -236.220 Base-Backbone interact. energy: -0.080 local terms energy: -270.556734 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -63.927 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: 488 Temperature: 1.250000 Total energy: -910.902942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.902942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.302942 (E_RNA) where: Base-Base interactions energy: -490.775 where: short stacking energy: -212.500 Base-Backbone interact. energy: 0.894 local terms energy: -273.422321 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -46.280 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: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -938.588550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.588550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.188550 (E_RNA) where: Base-Base interactions energy: -518.818 where: short stacking energy: -221.555 Base-Backbone interact. energy: -0.291 local terms energy: -270.079842 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -52.312 tors. eta vs tors. theta energy: -56.194 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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -878.100063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.100063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.300063 (E_RNA) where: Base-Base interactions energy: -482.153 where: short stacking energy: -204.024 Base-Backbone interact. energy: -0.851 local terms energy: -249.295940 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -41.855 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1378.393200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.393200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.793200 (E_RNA) where: Base-Base interactions energy: -861.775 where: short stacking energy: -360.732 Base-Backbone interact. energy: -1.541 local terms energy: -367.477823 where: bonds (distance) C4'-P energy: -66.176 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -107.327 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: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1351.368775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.368775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.168775 (E_RNA) where: Base-Base interactions energy: -819.276 where: short stacking energy: -358.407 Base-Backbone interact. energy: 0.269 local terms energy: -381.162394 where: bonds (distance) C4'-P energy: -70.528 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -112.903 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: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1236.756977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.756977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.956977 (E_RNA) where: Base-Base interactions energy: -751.836 where: short stacking energy: -313.830 Base-Backbone interact. energy: -2.528 local terms energy: -336.592834 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -89.191 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1206.869000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.869000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.469000 (E_RNA) where: Base-Base interactions energy: -732.519 where: short stacking energy: -327.809 Base-Backbone interact. energy: -1.517 local terms energy: -323.432542 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -62.359 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -89.829 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1102.011792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.011792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.411792 (E_RNA) where: Base-Base interactions energy: -638.504 where: short stacking energy: -280.453 Base-Backbone interact. energy: -0.617 local terms energy: -315.290765 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -77.184 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -68.491 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1100.414219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.414219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.214219 (E_RNA) where: Base-Base interactions energy: -642.412 where: short stacking energy: -249.862 Base-Backbone interact. energy: -0.611 local terms energy: -306.191419 where: bonds (distance) C4'-P energy: -63.576 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -63.798 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: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -940.246304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.246304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.646304 (E_RNA) where: Base-Base interactions energy: -512.188 where: short stacking energy: -247.705 Base-Backbone interact. energy: 0.206 local terms energy: -280.664152 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -58.143 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: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -958.146562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.146562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.946562 (E_RNA) where: Base-Base interactions energy: -542.057 where: short stacking energy: -240.531 Base-Backbone interact. energy: -1.619 local terms energy: -263.271073 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -60.130 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: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -890.788304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.788304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.388304 (E_RNA) where: Base-Base interactions energy: -478.598 where: short stacking energy: -198.610 Base-Backbone interact. energy: 0.016 local terms energy: -262.806309 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -45.989 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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -860.493880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.493880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.693880 (E_RNA) where: Base-Base interactions energy: -474.177 where: short stacking energy: -204.321 Base-Backbone interact. energy: -0.365 local terms energy: -240.151582 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -47.273 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: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1392.949027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.949027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.349027 (E_RNA) where: Base-Base interactions energy: -873.209 where: short stacking energy: -361.918 Base-Backbone interact. energy: -0.769 local terms energy: -371.371401 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -73.197 flat angles C4'-P-C4' energy: -77.842 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -106.061 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: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1344.261859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.261859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.061859 (E_RNA) where: Base-Base interactions energy: -815.315 where: short stacking energy: -354.241 Base-Backbone interact. energy: -0.690 local terms energy: -377.056968 where: bonds (distance) C4'-P energy: -67.840 bonds (distance) P-C4' energy: -71.569 flat angles C4'-P-C4' energy: -80.201 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -112.356 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: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1246.601999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.601999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.001999 (E_RNA) where: Base-Base interactions energy: -747.202 where: short stacking energy: -317.119 Base-Backbone interact. energy: -0.315 local terms energy: -351.485766 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -80.709 flat angles C4'-P-C4' energy: -74.754 flat angles P-C4'-P energy: -49.284 tors. eta vs tors. theta energy: -87.233 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1243.719264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.719264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.919264 (E_RNA) where: Base-Base interactions energy: -754.233 where: short stacking energy: -341.125 Base-Backbone interact. energy: 0.861 local terms energy: -344.546773 where: bonds (distance) C4'-P energy: -65.345 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -105.731 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: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1127.083526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.083526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.883526 (E_RNA) where: Base-Base interactions energy: -650.298 where: short stacking energy: -288.808 Base-Backbone interact. energy: -1.965 local terms energy: -323.620607 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -86.774 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1043.867997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.867997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.667997 (E_RNA) where: Base-Base interactions energy: -601.738 where: short stacking energy: -241.691 Base-Backbone interact. energy: 0.493 local terms energy: -291.422852 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -63.120 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -934.423887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.423887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.023887 (E_RNA) where: Base-Base interactions energy: -514.282 where: short stacking energy: -232.794 Base-Backbone interact. energy: 6.711 local terms energy: -277.453135 where: bonds (distance) C4'-P energy: -60.762 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -50.265 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: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -938.255089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.255089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.655089 (E_RNA) where: Base-Base interactions energy: -497.950 where: short stacking energy: -220.374 Base-Backbone interact. energy: -1.356 local terms energy: -291.348295 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -72.490 flat angles C4'-P-C4' energy: -70.667 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -60.139 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: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -907.943881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.943881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.943881 (E_RNA) where: Base-Base interactions energy: -507.124 where: short stacking energy: -202.772 Base-Backbone interact. energy: -2.372 local terms energy: -254.447625 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -45.274 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: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -849.426707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.426707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.626707 (E_RNA) where: Base-Base interactions energy: -468.499 where: short stacking energy: -206.054 Base-Backbone interact. energy: 2.992 local terms energy: -247.120022 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -40.395 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1381.171148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.171148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.971148 (E_RNA) where: Base-Base interactions energy: -864.451 where: short stacking energy: -367.450 Base-Backbone interact. energy: -0.743 local terms energy: -364.778080 where: bonds (distance) C4'-P energy: -68.307 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -75.308 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -106.834 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: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1353.922872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.922872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.722872 (E_RNA) where: Base-Base interactions energy: -811.359 where: short stacking energy: -353.812 Base-Backbone interact. energy: -0.264 local terms energy: -391.099485 where: bonds (distance) C4'-P energy: -71.433 bonds (distance) P-C4' energy: -75.423 flat angles C4'-P-C4' energy: -76.192 flat angles P-C4'-P energy: -57.925 tors. eta vs tors. theta energy: -110.126 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: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1245.389208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.389208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.789208 (E_RNA) where: Base-Base interactions energy: -759.280 where: short stacking energy: -322.205 Base-Backbone interact. energy: 0.009 local terms energy: -338.518834 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -76.229 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -95.774 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1228.438483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.438483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.238483 (E_RNA) where: Base-Base interactions energy: -748.704 where: short stacking energy: -319.209 Base-Backbone interact. energy: -1.159 local terms energy: -327.376108 where: bonds (distance) C4'-P energy: -66.563 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -91.735 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: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1134.761198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.761198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.561198 (E_RNA) where: Base-Base interactions energy: -648.357 where: short stacking energy: -292.543 Base-Backbone interact. energy: 0.687 local terms energy: -335.890788 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -68.479 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -89.652 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: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1037.140204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.140204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.540204 (E_RNA) where: Base-Base interactions energy: -600.033 where: short stacking energy: -251.476 Base-Backbone interact. energy: -1.595 local terms energy: -287.911648 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -62.959 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -64.931 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: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -934.700267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.700267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.700267 (E_RNA) where: Base-Base interactions energy: -510.514 where: short stacking energy: -222.680 Base-Backbone interact. energy: -0.774 local terms energy: -279.412204 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -56.589 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -930.103355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.103355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.503355 (E_RNA) where: Base-Base interactions energy: -514.569 where: short stacking energy: -236.363 Base-Backbone interact. energy: 1.223 local terms energy: -269.157185 where: bonds (distance) C4'-P energy: -66.583 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -56.569 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: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -945.039965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.039965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.839965 (E_RNA) where: Base-Base interactions energy: -537.684 where: short stacking energy: -221.027 Base-Backbone interact. energy: 1.253 local terms energy: -257.408684 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -62.521 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: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -843.453496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.453496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.853496 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -184.829 Base-Backbone interact. energy: -0.629 local terms energy: -248.285421 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -37.139 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: 492 Temperature: 0.900000 Total energy: -1392.619157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.619157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.419157 (E_RNA) where: Base-Base interactions energy: -864.239 where: short stacking energy: -371.219 Base-Backbone interact. energy: -1.652 local terms energy: -375.528260 where: bonds (distance) C4'-P energy: -68.034 bonds (distance) P-C4' energy: -73.151 flat angles C4'-P-C4' energy: -73.893 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -108.378 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: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1377.084424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.084424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.284424 (E_RNA) where: Base-Base interactions energy: -854.416 where: short stacking energy: -360.247 Base-Backbone interact. energy: -1.190 local terms energy: -375.678212 where: bonds (distance) C4'-P energy: -69.448 bonds (distance) P-C4' energy: -70.076 flat angles C4'-P-C4' energy: -71.518 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -106.456 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: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1275.217372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.217372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.817372 (E_RNA) where: Base-Base interactions energy: -768.352 where: short stacking energy: -325.654 Base-Backbone interact. energy: -1.098 local terms energy: -356.367540 where: bonds (distance) C4'-P energy: -67.705 bonds (distance) P-C4' energy: -68.647 flat angles C4'-P-C4' energy: -74.446 flat angles P-C4'-P energy: -53.723 tors. eta vs tors. theta energy: -91.847 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1232.645032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.645032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.845032 (E_RNA) where: Base-Base interactions energy: -733.244 where: short stacking energy: -319.307 Base-Backbone interact. energy: -0.687 local terms energy: -352.913433 where: bonds (distance) C4'-P energy: -76.404 bonds (distance) P-C4' energy: -65.330 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -89.513 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1113.591338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.591338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.991338 (E_RNA) where: Base-Base interactions energy: -649.828 where: short stacking energy: -292.719 Base-Backbone interact. energy: -0.110 local terms energy: -316.053507 where: bonds (distance) C4'-P energy: -73.878 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -67.994 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1094.360603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.360603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.360603 (E_RNA) where: Base-Base interactions energy: -619.376 where: short stacking energy: -281.116 Base-Backbone interact. energy: 0.384 local terms energy: -331.368866 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -79.573 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -982.067121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.067121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.467121 (E_RNA) where: Base-Base interactions energy: -553.874 where: short stacking energy: -260.202 Base-Backbone interact. energy: -0.713 local terms energy: -279.880584 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -66.829 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: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -898.488478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.488478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.088478 (E_RNA) where: Base-Base interactions energy: -492.008 where: short stacking energy: -203.471 Base-Backbone interact. energy: -1.577 local terms energy: -255.502958 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -67.210 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -58.397 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: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -911.809829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.809829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.409829 (E_RNA) where: Base-Base interactions energy: -505.312 where: short stacking energy: -228.051 Base-Backbone interact. energy: -1.203 local terms energy: -255.895493 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -48.573 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: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -870.895479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.895479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.095479 (E_RNA) where: Base-Base interactions energy: -473.757 where: short stacking energy: -195.012 Base-Backbone interact. energy: -0.563 local terms energy: -250.775869 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -33.226 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: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1395.971610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.971610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.771610 (E_RNA) where: Base-Base interactions energy: -865.732 where: short stacking energy: -365.380 Base-Backbone interact. energy: -1.628 local terms energy: -377.411413 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -74.264 flat angles C4'-P-C4' energy: -71.386 flat angles P-C4'-P energy: -54.513 tors. eta vs tors. theta energy: -111.027 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: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1354.622895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.622895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.822895 (E_RNA) where: Base-Base interactions energy: -830.411 where: short stacking energy: -348.400 Base-Backbone interact. energy: -1.411 local terms energy: -377.000714 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -70.435 flat angles C4'-P-C4' energy: -80.078 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -104.825 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1259.890226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.890226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.490226 (E_RNA) where: Base-Base interactions energy: -769.087 where: short stacking energy: -335.082 Base-Backbone interact. energy: -1.039 local terms energy: -340.364254 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -80.692 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -89.757 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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1219.800697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.800697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.600697 (E_RNA) where: Base-Base interactions energy: -745.322 where: short stacking energy: -309.586 Base-Backbone interact. energy: -1.713 local terms energy: -321.566356 where: bonds (distance) C4'-P energy: -64.851 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -88.893 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: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1114.389310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.389310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.589310 (E_RNA) where: Base-Base interactions energy: -636.667 where: short stacking energy: -267.078 Base-Backbone interact. energy: -0.261 local terms energy: -331.661504 where: bonds (distance) C4'-P energy: -64.767 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -74.691 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -79.189 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: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1126.938062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.938062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.338062 (E_RNA) where: Base-Base interactions energy: -652.510 where: short stacking energy: -276.442 Base-Backbone interact. energy: -0.501 local terms energy: -326.326793 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -73.791 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -83.271 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: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -983.345375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.345375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.745375 (E_RNA) where: Base-Base interactions energy: -541.666 where: short stacking energy: -273.986 Base-Backbone interact. energy: 0.214 local terms energy: -294.293320 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -69.157 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: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -915.849314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.849314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.649314 (E_RNA) where: Base-Base interactions energy: -499.928 where: short stacking energy: -228.555 Base-Backbone interact. energy: -2.244 local terms energy: -262.477038 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -67.431 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -53.584 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: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -903.661760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.661760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.461760 (E_RNA) where: Base-Base interactions energy: -482.747 where: short stacking energy: -216.360 Base-Backbone interact. energy: 2.386 local terms energy: -281.100440 where: bonds (distance) C4'-P energy: -61.406 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -65.722 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: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -847.509139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.509139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.109139 (E_RNA) where: Base-Base interactions energy: -460.424 where: short stacking energy: -186.106 Base-Backbone interact. energy: 2.832 local terms energy: -240.517514 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -43.057 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: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1395.851114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.851114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.651114 (E_RNA) where: Base-Base interactions energy: -857.983 where: short stacking energy: -366.788 Base-Backbone interact. energy: -0.230 local terms energy: -386.438287 where: bonds (distance) C4'-P energy: -72.633 bonds (distance) P-C4' energy: -75.628 flat angles C4'-P-C4' energy: -79.465 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -106.261 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1375.210561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.210561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.610561 (E_RNA) where: Base-Base interactions energy: -849.186 where: short stacking energy: -348.928 Base-Backbone interact. energy: 1.415 local terms energy: -379.839831 where: bonds (distance) C4'-P energy: -74.235 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -81.485 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -111.815 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: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1266.559523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.559523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.359523 (E_RNA) where: Base-Base interactions energy: -775.297 where: short stacking energy: -324.361 Base-Backbone interact. energy: -0.380 local terms energy: -339.682340 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -66.981 flat angles C4'-P-C4' energy: -75.264 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -100.540 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1209.403604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.403604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.803604 (E_RNA) where: Base-Base interactions energy: -743.634 where: short stacking energy: -313.861 Base-Backbone interact. energy: 4.063 local terms energy: -322.233214 where: bonds (distance) C4'-P energy: -62.164 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -84.897 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1097.765559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.765559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.765559 (E_RNA) where: Base-Base interactions energy: -637.475 where: short stacking energy: -299.079 Base-Backbone interact. energy: -0.134 local terms energy: -316.156174 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -68.795 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -88.287 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: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1076.105159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.105159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.705159 (E_RNA) where: Base-Base interactions energy: -618.875 where: short stacking energy: -276.674 Base-Backbone interact. energy: -0.394 local terms energy: -307.436398 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -71.390 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -78.428 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: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -934.616638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.616638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.016638 (E_RNA) where: Base-Base interactions energy: -505.836 where: short stacking energy: -222.388 Base-Backbone interact. energy: 0.952 local terms energy: -282.132441 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -59.018 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: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -911.831228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.831228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.431228 (E_RNA) where: Base-Base interactions energy: -483.514 where: short stacking energy: -215.758 Base-Backbone interact. energy: -0.620 local terms energy: -278.297851 where: bonds (distance) C4'-P energy: -65.050 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -48.131 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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -929.538748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.538748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.138748 (E_RNA) where: Base-Base interactions energy: -526.585 where: short stacking energy: -208.191 Base-Backbone interact. energy: -1.657 local terms energy: -251.896401 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -50.299 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: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -859.705360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.705360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.305360 (E_RNA) where: Base-Base interactions energy: -465.607 where: short stacking energy: -195.915 Base-Backbone interact. energy: 0.579 local terms energy: -254.277979 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -48.891 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: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1373.071057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.071057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.871057 (E_RNA) where: Base-Base interactions energy: -851.659 where: short stacking energy: -361.211 Base-Backbone interact. energy: -0.275 local terms energy: -369.936884 where: bonds (distance) C4'-P energy: -75.675 bonds (distance) P-C4' energy: -64.468 flat angles C4'-P-C4' energy: -75.161 flat angles P-C4'-P energy: -52.517 tors. eta vs tors. theta energy: -102.117 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: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1369.648360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.648360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.448360 (E_RNA) where: Base-Base interactions energy: -839.390 where: short stacking energy: -356.260 Base-Backbone interact. energy: 2.251 local terms energy: -381.309497 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -77.972 flat angles C4'-P-C4' energy: -82.145 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -112.521 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: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1288.730059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.730059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.530059 (E_RNA) where: Base-Base interactions energy: -784.809 where: short stacking energy: -327.688 Base-Backbone interact. energy: 2.874 local terms energy: -355.594752 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -105.805 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: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1222.425212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.425212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.025212 (E_RNA) where: Base-Base interactions energy: -735.066 where: short stacking energy: -308.630 Base-Backbone interact. energy: -1.359 local terms energy: -336.599579 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -72.182 flat angles C4'-P-C4' energy: -76.820 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -83.379 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1109.449990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.449990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.049990 (E_RNA) where: Base-Base interactions energy: -647.522 where: short stacking energy: -292.298 Base-Backbone interact. energy: -1.109 local terms energy: -311.419211 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -69.522 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -74.916 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1080.546969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.546969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.146969 (E_RNA) where: Base-Base interactions energy: -617.352 where: short stacking energy: -263.240 Base-Backbone interact. energy: -1.277 local terms energy: -312.518633 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -73.276 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -69.762 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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -944.465766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.465766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.265766 (E_RNA) where: Base-Base interactions energy: -523.290 where: short stacking energy: -228.609 Base-Backbone interact. energy: -0.096 local terms energy: -278.879404 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -63.902 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: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -922.732291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.732291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.932291 (E_RNA) where: Base-Base interactions energy: -513.381 where: short stacking energy: -228.156 Base-Backbone interact. energy: 4.064 local terms energy: -267.614910 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -55.039 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -887.782992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.782992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.982992 (E_RNA) where: Base-Base interactions energy: -474.737 where: short stacking energy: -199.957 Base-Backbone interact. energy: -1.325 local terms energy: -265.920495 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -62.959 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -42.865 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: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -899.555322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.555322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.955322 (E_RNA) where: Base-Base interactions energy: -498.821 where: short stacking energy: -201.624 Base-Backbone interact. energy: -1.018 local terms energy: -252.117081 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -44.289 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: 496 Temperature: 0.900000 Total energy: -1391.621080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.621080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.221080 (E_RNA) where: Base-Base interactions energy: -862.066 where: short stacking energy: -357.375 Base-Backbone interact. energy: -1.097 local terms energy: -379.058928 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -82.907 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -105.548 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: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1362.616360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.616360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.416360 (E_RNA) where: Base-Base interactions energy: -856.906 where: short stacking energy: -346.180 Base-Backbone interact. energy: -0.772 local terms energy: -353.738294 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -76.733 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -110.528 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: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1263.024147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.024147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.824147 (E_RNA) where: Base-Base interactions energy: -762.065 where: short stacking energy: -327.764 Base-Backbone interact. energy: -1.707 local terms energy: -348.052461 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -67.730 flat angles C4'-P-C4' energy: -81.426 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -92.405 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: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1265.053726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.053726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.653726 (E_RNA) where: Base-Base interactions energy: -770.693 where: short stacking energy: -327.834 Base-Backbone interact. energy: 2.840 local terms energy: -347.800488 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -94.662 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1127.840059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.840059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.640059 (E_RNA) where: Base-Base interactions energy: -647.076 where: short stacking energy: -281.555 Base-Backbone interact. energy: -0.753 local terms energy: -328.810913 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -70.523 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -83.213 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: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1073.511641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.511641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.911641 (E_RNA) where: Base-Base interactions energy: -626.647 where: short stacking energy: -269.240 Base-Backbone interact. energy: 0.863 local terms energy: -300.127089 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -76.922 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: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -924.300171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.300171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.100171 (E_RNA) where: Base-Base interactions energy: -508.508 where: short stacking energy: -225.759 Base-Backbone interact. energy: 2.312 local terms energy: -266.904390 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -55.901 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: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -933.529148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.529148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.929148 (E_RNA) where: Base-Base interactions energy: -522.900 where: short stacking energy: -229.377 Base-Backbone interact. energy: -0.264 local terms energy: -262.765385 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -55.327 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -886.772004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.772004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.372004 (E_RNA) where: Base-Base interactions energy: -486.013 where: short stacking energy: -212.934 Base-Backbone interact. energy: -0.056 local terms energy: -251.303517 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -50.996 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: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -846.513714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.513714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.113714 (E_RNA) where: Base-Base interactions energy: -448.467 where: short stacking energy: -181.502 Base-Backbone interact. energy: -0.040 local terms energy: -248.605950 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -41.736 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: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1406.945775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.945775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.745775 (E_RNA) where: Base-Base interactions energy: -881.047 where: short stacking energy: -379.649 Base-Backbone interact. energy: 0.107 local terms energy: -374.806018 where: bonds (distance) C4'-P energy: -74.625 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -107.255 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: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1348.693698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.693698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.293698 (E_RNA) where: Base-Base interactions energy: -835.404 where: short stacking energy: -361.341 Base-Backbone interact. energy: -1.282 local terms energy: -362.607730 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -113.780 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: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1328.091124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.091124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.491124 (E_RNA) where: Base-Base interactions energy: -809.312 where: short stacking energy: -352.800 Base-Backbone interact. energy: -1.628 local terms energy: -369.550764 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -72.362 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -108.689 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: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1252.600998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.600998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.800998 (E_RNA) where: Base-Base interactions energy: -774.617 where: short stacking energy: -323.290 Base-Backbone interact. energy: -0.238 local terms energy: -331.946002 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -76.600 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -91.723 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1149.742039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.742039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.542039 (E_RNA) where: Base-Base interactions energy: -678.043 where: short stacking energy: -292.491 Base-Backbone interact. energy: 0.523 local terms energy: -321.021406 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -85.634 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1068.481622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.481622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.481622 (E_RNA) where: Base-Base interactions energy: -609.134 where: short stacking energy: -263.219 Base-Backbone interact. energy: 1.889 local terms energy: -317.236982 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -72.704 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -70.177 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: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -944.730618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.730618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.330618 (E_RNA) where: Base-Base interactions energy: -505.526 where: short stacking energy: -218.916 Base-Backbone interact. energy: -0.701 local terms energy: -289.103101 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -58.019 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -927.336961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.336961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.736961 (E_RNA) where: Base-Base interactions energy: -504.488 where: short stacking energy: -229.623 Base-Backbone interact. energy: -0.556 local terms energy: -283.692139 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -62.520 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -54.236 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: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -890.216319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.216319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.816319 (E_RNA) where: Base-Base interactions energy: -500.329 where: short stacking energy: -196.870 Base-Backbone interact. energy: -1.065 local terms energy: -239.421800 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -44.936 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: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -858.078911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.078911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.478911 (E_RNA) where: Base-Base interactions energy: -480.034 where: short stacking energy: -198.422 Base-Backbone interact. energy: -1.558 local terms energy: -228.886796 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -48.513 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: 498 Temperature: 0.900000 Total energy: -1397.446677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.446677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.246677 (E_RNA) where: Base-Base interactions energy: -878.469 where: short stacking energy: -353.658 Base-Backbone interact. energy: -1.443 local terms energy: -366.334794 where: bonds (distance) C4'-P energy: -69.394 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -60.030 tors. eta vs tors. theta energy: -107.750 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: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1353.626006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.626006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.826006 (E_RNA) where: Base-Base interactions energy: -813.802 where: short stacking energy: -360.469 Base-Backbone interact. energy: 1.785 local terms energy: -395.809021 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -73.321 flat angles C4'-P-C4' energy: -85.224 flat angles P-C4'-P energy: -57.313 tors. eta vs tors. theta energy: -111.333 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: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1304.567697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.567697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.167697 (E_RNA) where: Base-Base interactions energy: -780.880 where: short stacking energy: -342.933 Base-Backbone interact. energy: -0.983 local terms energy: -373.305083 where: bonds (distance) C4'-P energy: -70.801 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -77.862 flat angles P-C4'-P energy: -60.426 tors. eta vs tors. theta energy: -98.791 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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1246.674678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.674678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.874678 (E_RNA) where: Base-Base interactions energy: -761.644 where: short stacking energy: -316.250 Base-Backbone interact. energy: 1.572 local terms energy: -340.802714 where: bonds (distance) C4'-P energy: -66.380 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -89.547 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: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1160.978008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.978008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.778008 (E_RNA) where: Base-Base interactions energy: -681.699 where: short stacking energy: -288.550 Base-Backbone interact. energy: -1.091 local terms energy: -326.988005 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -70.396 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -83.215 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: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1079.891859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.891859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.291859 (E_RNA) where: Base-Base interactions energy: -607.738 where: short stacking energy: -260.219 Base-Backbone interact. energy: -0.948 local terms energy: -323.605700 where: bonds (distance) C4'-P energy: -72.597 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -66.872 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -75.003 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -933.819145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.819145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.219145 (E_RNA) where: Base-Base interactions energy: -497.422 where: short stacking energy: -229.831 Base-Backbone interact. energy: -1.348 local terms energy: -287.448566 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -58.816 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: 498 Temperature: 1.250000 Total energy: -899.796387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.796387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.196387 (E_RNA) where: Base-Base interactions energy: -505.568 where: short stacking energy: -206.131 Base-Backbone interact. energy: -3.120 local terms energy: -243.508516 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -48.069 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: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -875.426485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.426485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.826485 (E_RNA) where: Base-Base interactions energy: -478.940 where: short stacking energy: -200.444 Base-Backbone interact. energy: -0.525 local terms energy: -248.360983 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -39.125 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: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -917.131050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.131050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.531050 (E_RNA) where: Base-Base interactions energy: -506.301 where: short stacking energy: -226.668 Base-Backbone interact. energy: -1.848 local terms energy: -261.381946 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -65.009 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: 499 Temperature: 0.900000 Total energy: -1398.663893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.663893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.063893 (E_RNA) where: Base-Base interactions energy: -891.284 where: short stacking energy: -371.330 Base-Backbone interact. energy: 1.212 local terms energy: -360.991327 where: bonds (distance) C4'-P energy: -62.548 bonds (distance) P-C4' energy: -67.449 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -107.899 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: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1348.407404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.407404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.607404 (E_RNA) where: Base-Base interactions energy: -833.734 where: short stacking energy: -358.186 Base-Backbone interact. energy: -0.248 local terms energy: -368.625204 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -65.023 flat angles C4'-P-C4' energy: -79.365 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -112.215 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: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1300.283906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.283906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.883906 (E_RNA) where: Base-Base interactions energy: -801.312 where: short stacking energy: -338.388 Base-Backbone interact. energy: -1.411 local terms energy: -348.161055 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -105.608 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: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1231.416445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.416445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.216445 (E_RNA) where: Base-Base interactions energy: -748.125 where: short stacking energy: -317.080 Base-Backbone interact. energy: -0.000 local terms energy: -332.091528 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -74.140 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -86.632 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: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1122.414954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.414954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.614954 (E_RNA) where: Base-Base interactions energy: -673.283 where: short stacking energy: -301.959 Base-Backbone interact. energy: -1.132 local terms energy: -302.199911 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -79.216 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: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1098.711172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.711172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.711172 (E_RNA) where: Base-Base interactions energy: -644.065 where: short stacking energy: -284.589 Base-Backbone interact. energy: 3.275 local terms energy: -313.921289 where: bonds (distance) C4'-P energy: -72.755 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -83.526 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: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -937.082125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.082125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.482125 (E_RNA) where: Base-Base interactions energy: -511.043 where: short stacking energy: -241.120 Base-Backbone interact. energy: -1.092 local terms energy: -277.346769 where: bonds (distance) C4'-P energy: -66.542 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -50.803 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: 499 Temperature: 1.250000 Total energy: -932.176909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.176909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.176909 (E_RNA) where: Base-Base interactions energy: -503.972 where: short stacking energy: -221.119 Base-Backbone interact. energy: -1.093 local terms energy: -283.112129 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -72.656 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -56.808 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: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -892.746034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.746034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.146034 (E_RNA) where: Base-Base interactions energy: -504.926 where: short stacking energy: -213.754 Base-Backbone interact. energy: 2.780 local terms energy: -242.999198 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -71.983 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -38.746 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: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -894.551184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.551184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.751184 (E_RNA) where: Base-Base interactions energy: -498.841 where: short stacking energy: -221.768 Base-Backbone interact. energy: -0.038 local terms energy: -249.872593 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -47.183 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: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1397.720501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.720501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.520501 (E_RNA) where: Base-Base interactions energy: -882.437 where: short stacking energy: -374.916 Base-Backbone interact. energy: -0.331 local terms energy: -363.752400 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -69.019 flat angles C4'-P-C4' energy: -73.794 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -108.322 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: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1350.490095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.490095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.090095 (E_RNA) where: Base-Base interactions energy: -827.621 where: short stacking energy: -366.208 Base-Backbone interact. energy: 1.586 local terms energy: -375.055034 where: bonds (distance) C4'-P energy: -66.787 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -75.319 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -115.329 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: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1326.480097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.480097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.280097 (E_RNA) where: Base-Base interactions energy: -832.219 where: short stacking energy: -360.358 Base-Backbone interact. energy: -1.535 local terms energy: -341.525577 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -75.419 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -107.251 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: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1229.095832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.095832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.895832 (E_RNA) where: Base-Base interactions energy: -741.920 where: short stacking energy: -307.618 Base-Backbone interact. energy: -1.045 local terms energy: -334.931221 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -89.611 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: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1119.730076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.730076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.530076 (E_RNA) where: Base-Base interactions energy: -644.007 where: short stacking energy: -275.026 Base-Backbone interact. energy: 1.243 local terms energy: -334.765239 where: bonds (distance) C4'-P energy: -68.178 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -71.941 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -78.059 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: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1096.239131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.239131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.839131 (E_RNA) where: Base-Base interactions energy: -640.680 where: short stacking energy: -280.467 Base-Backbone interact. energy: -1.801 local terms energy: -304.357816 where: bonds (distance) C4'-P energy: -63.681 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -71.515 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: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -957.964306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.964306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.564306 (E_RNA) where: Base-Base interactions energy: -537.599 where: short stacking energy: -234.172 Base-Backbone interact. energy: -2.650 local terms energy: -268.315767 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -51.191 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -914.782035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.782035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.382035 (E_RNA) where: Base-Base interactions energy: -496.527 where: short stacking energy: -227.626 Base-Backbone interact. energy: -0.876 local terms energy: -267.978380 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -46.530 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: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -927.440660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.440660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.840660 (E_RNA) where: Base-Base interactions energy: -513.265 where: short stacking energy: -210.206 Base-Backbone interact. energy: -0.605 local terms energy: -265.970519 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -65.646 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: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -864.367938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.367938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.767938 (E_RNA) where: Base-Base interactions energy: -466.042 where: short stacking energy: -214.824 Base-Backbone interact. energy: -2.081 local terms energy: -248.645119 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -60.825 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -54.782 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: 501 Temperature: 0.900000 Total energy: -1384.282128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.282128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.882128 (E_RNA) where: Base-Base interactions energy: -868.526 where: short stacking energy: -377.083 Base-Backbone interact. energy: -0.334 local terms energy: -366.022189 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -77.231 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -109.694 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: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1331.330750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.330750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.130750 (E_RNA) where: Base-Base interactions energy: -814.685 where: short stacking energy: -364.393 Base-Backbone interact. energy: -0.369 local terms energy: -365.076851 where: bonds (distance) C4'-P energy: -74.206 bonds (distance) P-C4' energy: -68.720 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -103.571 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: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1344.685548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.685548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.485548 (E_RNA) where: Base-Base interactions energy: -846.755 where: short stacking energy: -362.393 Base-Backbone interact. energy: 0.539 local terms energy: -347.269148 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -62.693 flat angles C4'-P-C4' energy: -72.637 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -109.514 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: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1224.452348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.452348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.052348 (E_RNA) where: Base-Base interactions energy: -741.989 where: short stacking energy: -312.702 Base-Backbone interact. energy: -0.590 local terms energy: -332.472633 where: bonds (distance) C4'-P energy: -66.084 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -91.107 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: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1097.655641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.655641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.055641 (E_RNA) where: Base-Base interactions energy: -647.627 where: short stacking energy: -282.171 Base-Backbone interact. energy: -2.077 local terms energy: -300.352137 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -75.118 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: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1101.605958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.605958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.005958 (E_RNA) where: Base-Base interactions energy: -633.054 where: short stacking energy: -261.158 Base-Backbone interact. energy: -1.342 local terms energy: -319.610223 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -72.488 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -77.838 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: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -960.414773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.414773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.014772 (E_RNA) where: Base-Base interactions energy: -531.680 where: short stacking energy: -231.930 Base-Backbone interact. energy: 0.208 local terms energy: -279.542591 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -64.789 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: 501 Temperature: 1.250000 Total energy: -897.589573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.589573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.789573 (E_RNA) where: Base-Base interactions energy: -497.500 where: short stacking energy: -225.788 Base-Backbone interact. energy: -1.272 local terms energy: -253.017700 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -61.913 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: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -865.977445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.977445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.577445 (E_RNA) where: Base-Base interactions energy: -478.568 where: short stacking energy: -202.951 Base-Backbone interact. energy: -0.141 local terms energy: -246.868400 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -45.182 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -889.159204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.159204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.359204 (E_RNA) where: Base-Base interactions energy: -501.310 where: short stacking energy: -209.151 Base-Backbone interact. energy: 1.551 local terms energy: -243.600094 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -49.733 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 63692676 moves confirmed later: 71839088 all moves confirmed: 135531764 percent of confirmed moves: 16.941471 current total energy: -1269.493040 recalc. total energy: -1269.493040 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 56915408 moves confirmed later: 63408258 all moves confirmed: 120323666 percent of confirmed moves: 15.040458 current total energy: -1294.839793 recalc. total energy: -1294.839793 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 50244463 moves confirmed later: 54267384 all moves confirmed: 104511847 percent of confirmed moves: 13.063981 current total energy: -1218.977619 recalc. total energy: -1218.977619 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 59084679 moves confirmed later: 65919133 all moves confirmed: 125003812 percent of confirmed moves: 15.625476 current total energy: -1177.785083 recalc. total energy: -1177.785083 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 73422576 moves confirmed later: 84987990 all moves confirmed: 158410566 percent of confirmed moves: 19.801321 current total energy: -1073.562302 recalc. total energy: -1073.562302 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 74245957 moves confirmed later: 86192147 all moves confirmed: 160438104 percent of confirmed moves: 20.054763 current total energy: -1045.118850 recalc. total energy: -1045.118850 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 76327891 moves confirmed later: 88892388 all moves confirmed: 165220279 percent of confirmed moves: 20.652535 current total energy: -822.097655 recalc. total energy: -822.097655 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 85032940 moves confirmed later: 100515837 all moves confirmed: 185548777 percent of confirmed moves: 23.193597 current total energy: -880.141701 recalc. total energy: -880.141701 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 82703408 moves confirmed later: 97515169 all moves confirmed: 180218577 percent of confirmed moves: 22.527322 current total energy: -826.556478 recalc. total energy: -826.556478 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 60802740 moves confirmed later: 68297080 all moves confirmed: 129099820 percent of confirmed moves: 16.137477 current total energy: -758.938498 recalc. total energy: -758.938498 out arg RESULTS//1/seq2-eternamfe-soft-41f4fffc_01 Time of doing 8000000 iterations: 17813.801 seconds